PHYSICAL REVIEW A VOLUME 50, NUMBER 4 Position and momentum information entropies of the D-dimensional harmonic oscillator and hydrogen atom R. J. Yiiien" Departamento de Fisica Moderna and Instituto Carlos I de Fisica Teérica y Computacional, Universidad de Granada, 18071 Granada, Spain W. Van Assche Department of Mathematics, Kathoticke Universiteit Leuven, Celestijnenlaan 200 B, B-8001 Heverlee (Lewven), Belgium 3.8, Dehesal Departamento de Fisiea Moderna and Instituto Carlos I de Fisica Tedrica y Computacional, Universidad de Grenade, 18071 Granade, Spain (Received 20 May 1994) ‘The position- and momentum-space entropies of the isotropic harmonic oscillator and the hydro- igen atom in D dimensions are shown to be related to some entropy integrals which involve classical ‘orthogonal polynomials. These integrals are exactly calculated for Chebyshev polynomials and only in an approximate way for Gegenbauer polynomials. The physical entropies are explicitly obtained in the ground state and in a few low-lying excited states. Finally, the dimensionality dependence of the ground-state entropies of the two above-mentioned quantum-mechanical systems is analyzed (numerically) and the values ofthe entropies in a lange class of excited states of the D-dimensional (D=1,2,3) harmonic oscillator and hydrogen atom are tabulated and discussed PACS number(s): 31.15.+, 02.30.Gp, 03.65.Db OCTOBER 1994 I INTRODUCTION A D-dimensional n-particle system is completely char- ‘acterized in quantum mechanics by means of its wave function W(Fi,F2,-..4Fa)y where # = (21,2...) ‘The basic variable in'the modern density-functional ap- proaches [1-3] to study the physical and chemical prop- erties of these systems is the single-particle density p(7), a wo~ > oda xdFedfy odin, @ War, Fray F150 000 50n)/? where (Fj,0;) denotes the position-spin coordinates ofthe ith particle and the wave function ¥ is assumed to be nor- ralized and antisymmetrized in the pairs (F;,0.). The density p(#) is then normalized to unity. ‘An information measure closely related to the concept of entropy and disorder in thermodynamics is the so- called Boltzmann-Shannon entropy (45), which is defined 5, J al?) in (ar @ inthe position space and S,=- i Ines (3) “Blectronie address: ryanee@ugr.cs ‘Electronic address: dehesa@ugr.cs 1050-2947/94/50(4)/3065(15)/506.00 is in the momentum space. ‘The momentum single-particle density (9) is given as in (1) for the momentum wave function V(p1sPas---sPns@1,25--- Gn), which is the Fourier transform of the position wave function Y. ‘These two entropies have shown to play an important role in the quantum-mechanical description of physical systems [6-11]. ‘They have allowed Bialynicki-Birula and ‘Mycielski (BBM) (6] to find a new and stronger version of the Heisenberg uncertainty relation; the corresponding BBM inequality for n = 1 is given by S,+8, > D(1+inz), @ which emphasizes the reciprocity between the p and momentum spaces. Indeed, in particular, high values of S, are associated with low values ofS, which indicates, that a diffuse 7(p) is associated with a highly localized off). In addition, they show a close relationship [7-11] with fundamental and/or experimentally measurable quanti- ties, such as, e.g. the kinetic energy and the magnetic susceptibility. Both characteristics have been used in the study of the dynamics of atomic and molecular systems ol. Here we will initiate a detailed physico-mathematical study of both position and momentum information en- tropies. To begin with, we consider the simplest quantum-mechanical system, namely, a spinless particle in a central potential V(r). ‘The D-dimensional motion of this system is governed by the associated Schrodinger equation which, in atomic units, is 3065Oy ve] w= H(A, (5) where ‘Then the position and momentum single-particle den- sities are simply given by AF =A, 17) =O, (6) respectively, where V(j) is the Fourier transform of ¥(7) ‘The corresponding information entropies S, and Sy, siven by Eqs. (2) and (3), give a measure of the “spread” of the single-particle density in position and momentum space, respectively. Thus, , measures the uncertainty in the localization of the particle in the position space and S,, measures the uncertainty in predicting the mo- mentuin of the particle. Atomic units (m= e == 1) will be used throughout the paper. ‘Our attention will be centered around two specific sys- tems: the isotropic harmonic oscillator whose potential Vao(r) Lat yr a fand the hydrogen atom for which we use the Coulomb potential Vita(r) (8) First, in Sec. II the energies and wave functions of these two D-dimensional systems are collected in both position and momentum spaces and the correspondi single-particle densities are explicitly shown. Then, in Sec. IIL we face the calculation of the position and mo- mentum information entropies of the harmonic oscillator. The same problem is attacked in See. IV for the hydrogen atom. Briefly, as main results in these two sections, one has the following. (i) The position and momentum information entropies of the aforementioned systems in the ground state and fa few low-lying excited states are explicitly given. One finds, in particular, that the BBM inequality gets ex- hhausted in the ground state of the harmonic oscillator. (ii) For a general wave function of these systems, the entropies are shown to be expressed in terms of the en- tropy integrals [ PCerImrRle paula) ) and other closely related ones, where pa(2) are orthonor- ‘mal polynomials with respect to a measure ys, The ign. reversed integrals (9) are to be called “entropies of the orthonormal polynomials pa(z).” Specifically, the poly- nomials that appear in the two physical problems con- sidered in the present work are the classical orthogonal R. 1. YANEZ, W. Van ASSCHE, AND J. 8, DEHESA 0 polynomials corresponding to the names of Gegenbauer, Laguerre, and Hermite, ‘The analytical evaluation of the entropy integrals (9) hhas never been undertaken to the best of our information, In this paper we initiate this project by calculating the values of the entropy of Chebyshev polynomials T(z) = 3 limg-o C2(z2) in an exact form (Sec. V) and the values Of the entropy of Gegenbauer polynomials C2(z) in an approximate way (Sec. VI) Finally, to have an idea of the spread or extent of the ‘wave functions which describe the physical states of the systems under consideration, we have numerically com- puted the position and momentum information entropies ofthe one-, two-, and three-dimensional harmonic oscilla- tor and hydrogen atom in the ground state and a few ex- cited states (Sec. VII). The resulting values are discussed and the fulfilment of the BBM inequality is checked in all cases, Then some concluding remarks are given and 1 few open problems are pointed out I, THEORETICAL BACKGROUND A. The D-dimensional harmonic oscillator ‘The Schridinger equation of this system, given by Eqs. (5) and (7), can be transformed into [a (m+2"5-4)+ pr] Yeu = B%naiuy(F), (10) where the kinetic-energy operator has been written down by means of the spherical polar coordinates (r,.p). The principal quantum number m, the orbital quantum mum- ber, and the magnetic quantum numbers {y} are inte- ‘gers satisfying t py 2 oa 2 2 [pal with p-1 =m. The nonradial part A? of the Hamilto- nian operator is known (12) to fulfil MF; (uy (Gd) = M+ D~ DY. (uj), (at) where Yi,¢4)(Sp) are the hyperspherical harmonics de- fined by Yicun (Qo) = Nigaye TT Cay (c0885) sin)", (11a) with the normalization constant + mea)? Fass) (uy)0 POSITION AND MOMENTUM INFORMATION ENTROPIES OF Here 2a; = D ~ j ~ 1, CA(t) is the Gegenbauer poly- nomial of degree'n and parameter , and the angles 01,025---s0p-2)9 are given by 2, =rsin6; sinds sin 8 sin 8. - y= rsinO, sind, sin @p-a cos y, 2, +sin8p-asing, cos p-25 sind cos 2, zp =reoshh, 0 respectively. Finally, let us consider the special case D = 1. For the one-dimensional harmonic cscilator we only’ have one quantum number n and no angular part in the Schrodinger equation. ‘The energy of this aystem is given ty (158) Ba = Mn +3) (1) and the eigenfunctions can be expressed by means of the Hermite polynomials (13}. ‘The corresponding position (ata) (a7) B. The D-dimensional hydrogen atom ‘The Schrédinger equation (5) for the D-timensional radially symmetric Coulomb potential (8) can be solved in a similar way to the oscillator ease. The eigenfunctions in the position space are given in atomic units by (14) Vo.ttuy(?) = No where N,,: are normalizing constants given by with D nant, ‘The quantum numbers n= 1,2,3, 0,1,..+,n— 1 correspond to the energy - and | = a os The associated probability density then is En=3068 AF) = manta FO? = Nie (5)" [eae? (2)? ote By using a generalization of the method used by Fock (12) we find that the eigenfunction in the momentum space is, (2p0)? 2 (+p) Basta) = Yo—adup (D421) where pj = -2E, = 1°®. If we use the known relation- ship between the hyperspherical harmonics in a (D+ 1)- dimensional space and those in a D-dimensional space, the eigenfunction is also equal to Yau Ky —_ 2 ots, (oer 9 = Koa a Ors (Tee) Yin lo), ‘where C(t) is a Gegenbauer polynomial, 9 has the same ‘meaning as in the position space, and kam (asp) PHP ‘Then, according to Eq. (6), the momentum density is io (a) Ce pee * Mito) (29) It is worth treating the Coulomb potential in one di mension separately, i., V(z) =~. The ground state of this system has a degenerate energy Ey = —co and thus some eare has to be taken in analyzing this state; its eigenfunction in the position space is most appropri- ately given by [15] w= Y(2)= ae, a0. By taking the Fourier transform we obtain the eigenfune- tion in momentum space /2 allt Trap 978 Wp) ‘Then the ground-state probability densities in both po- sition and momentum spaces are plz) = a rior ae) = R. J. YANEZ, W. Van ASSCHE, AND J. S. DEHESA. ‘The eigenfunctions for the excited states are (15) l/min |L3_,(2hel/n), Vans (2te\/n), where Veyen(z) is the wave function for the even states and Woga(2) is the wave function for the odd states. In the momentum space the wave functions are (16) with n= 1,2,8,.... The state m has the energy Ey = “1/n®, ‘Then one has the expressions AeVng? (LA (2hel/n)]?, 1 + +n for the densities in position and momentum spaces, re- spectively. plz) (21a) i Ale 00) (21b) Il. INFORMATION ENTROPIES OF THE HARMONIC OSCILLATOR ‘Taking into account the densities of the D-dimensional harmonic oscillator in position space (15a) and momen- ‘tum space (15) and that Dea a=? ded, do = (TT oo oa) 4, we obtain from Eqs. (2) and (3) the following expres- sions for the information entropies of this gystem in the position and momentum spaces denoted by S, and S,, respectively (i) For the ground state Dy /2),2 e--Ba(2)+2, D D = For) +3 (22a) (220) It is worth pointing out that the entropy sum saturates the BBM inequality (4), that is, one has 5, +5, =D(1+lnn). (23) (i) For the excited state 2 $= (reste) Pin) rintt “Raat eDpyh th) - bs (24a)is ant *(razieDm) +Batinr) tondt ~ Raat Dyh th) (24b) where te t MDE In LE MATAdL, (25a) he {i Hue DagtpiMDAQyp xIn(L +? (t)PPdt, (25b) B= [PitaPo)/ meine do. 56) According to Eq. (9) the integrals fy and Is are the ‘entropy of the orthogonal Laguerre polynomials and in ‘extenso the entropy of the hyperspherical harmonics, re- spectively. The last integral Jy can be reduced to Ts=1Niiy las + mo — yaa)! Pay + jas)? x (lat meals), (26) where [Conepernet fextun eo]? xn fcersmeco]’ ae, (27a) tem [ae ymrmed [ogetge eo]? xln(1 = Pde, (27) According to Eq. (9), the integral I, is the entropy of the orthogonal Gegenbauer polynomials. To obtain (26) from (25c) we have used the explicit form (I1a) and (11b) of the hyperopherical harmonics and taken into account the orthogonality condition of the Gegenbauer polynomials, Nop (@)Cx(2)de PPT (20 +n) niwan) rere 9) The expressions (24a) and (24b) allow us to find that the sum of entropies is given by 2nt a (Fe +14 DP), 2nt rere) S48 ) tan tat D 2, (29) POSITION AND MOMENTUM INFORMATION ENTROPIES OF . .. 3069 which is independent of the strength of the potential. This is because of the scale invariance of the entropy sum, ‘which comes from the special relationship (15b). In the following we give explicit. expressions for the en- tropies of the one-, two-, and three-dimensional harmonic oscillators for both ground and excited states. (a) For the one-dimensional oscillator we find in the ground state n = 0 that In(er/A), (808) 8, = Einferd), (s0b) and for the frst excited state 5,--}m¥ +0, (sia) 5, =-fing +6, (sib) where C = 0.577215 6649... arbitrary states n we have is Euler's constant. For Sp=ln( yaaa} tnt (328) on at Sala VARA) +04 — Fe (320) where bef Te8 talented 88) is the entropy of the orthogonal Hermite polynomials. It follows from Eqs. (32a) and (32) that the sum of entropies S, +5, is independent ofthe strength 4 of the ‘cllator potential. (b) For the harmonic oscillator in two dimensions we have two quantum numbers n and m. ‘The ground state has the usual entropies and the fist excited state n ~ 0 jm = 1 has the entropies S, = In(ex/) +C, S$, =In(erd) +. (34a) (a4b) For arbitrary states nym the entropies involve the inte- grals I, and Ip given above, associated with the Laguerre polynomials L1"|(t). That is, the corresponding expres- a » (rine) $204 [mj +A Ch +h), (35a) Ss (cr) (386) Hint inl ba Galli +s where the integrals Jy, i (25b) with D = 2andt 2,3 are given by Eqs. (25a)~ Im.’ We note that the entropies3070 R. J. YANEZ, W. Van ASSCHE, AND J. S. DEHESA 0 Sp and S, of the states (n,m) and (n,~m) have the same value. (c) Finally for the harmonic oscillator in three dimen- sions we have three quantum numbers m,l,m. For the ground state we have the usual simple expressions (228) and (2b). The first excited states n = 0,1 = 1 have the entropies Si! 599 = Ina /A)°7] 4+ C4 1/2, (36a) S99 = In[2(wd)*/?] + C + 1/2, (36b) 944 = Finie a] + C+ 3/2, (36) gi Seal c+372, (sea) where again C'is Euler’s constant. For arbitrary states we need to use Eqs. (24a) and (24b) with D = 3. In this cease, the integral Isis ne fi we (Len), (abs) (3)|? In [Yim (Ms) /?45 < [reoriien ea 7) where P(t) are Legendre funtion. If we use the rela Toship with Cegenbauerpolyuomials 1-22)" vm nt) = cmt yn are) = Cite 20, the expression (37) becomes nam (HERES) (38) with ira I “omeaqpa ey —eynat, (39a) k= fern era etc ort (30) ‘Alternatively, the expressions ($8) and (89b) follow a fecy Bom Bp (28) and (270) in the case D-~ 3. Tet ws finally comment that again here the entropies $, and S, hhave the same values in the states (n,,m) and (ml, —m) IV. INFORMATION ENTROPIES ‘OF THE HYDROGEN ATOM Operations similar to those already done in the pre- ceding section lead to the following values for the po- sition and momentum information entropies of the D- dimensional hydrogen atom, (i) For the ground state 220-10(2) 8-0-0 (papery nH (40s) 5, =(D+1) («are +ym2-so +) (400) on (Qa EAN EH) an ‘The sum of entropies is 5,48, = Dialer) +102 1 buy _y(D Horn[e(2f!)-»(2 4). an where (2) the pi faeton note that this wm is Thnaye Woe ies UL i) gem e BBM acquit). Morever te entropy sume D(C Inm) =-O(1) for large values of D. By weal wate Sp =~ In NB, 9 NB, (da — 2d ~ Js) — Jus (42) where a tlt D=I! , (ntl+ D~2)! Pai tS aa nett (n-1-3) (43a) dea [erent ez(o) a (43) som [ere (exo? mleator a (ase) I= [Fon Go))'Im |X (Mo))' do =f, (484) with k=n=I~1,a=2+D~2,and Sy =—InK3, + (21+ D+1)In2 La Jay (4 ~ qoxatsags We + (D+ 1)de + Je] Joy (44) where Js fg (1-8) ine) (CEP ae, (45a) def “YP 4 in(1 +4) (C(O)? dt, (430)ae foe with k=m-I- Land y=1+(D~1)/2 The entropies for the Coulomb potential in two and ‘thee dimensions can easily be obtained from the general expressions (42)-(45c) by setting D = 2 and D = 3, respectively. Tor the one-dimensional Coulomb potential we use the densities (20a) and (20b), which, together with the ex- pressions (2) and (8) produce the following values for the position and momentum entropies (a) In the ground state the entropies for a > 0 are given by *P (ox (oP mn lox (oy at, (45¢) 5,=1+Ina, (46) S,=10 (3) —lna. (46b) Hence the sum of the entropies is 5+5,=m(Z), y independent of a (b) In the excited state (E)-Sesnm, ae s=0(%), (480) where he [res Ine [22_,(0)]? at, (498) Ie f et (h_(O)] In [Z4_,(t)]? dt. (490) SSS POSITION AND MOMENTUM INFORMATION ENTROPIES OF . .. sot V. ENTROPY OF CHEBYSHEV POLYNOMIALS In this section we begin with the notation and defi nition of the Chebyshev polynomials of first and second kind, and then we give the entropies of both polynomi- als in the form of theorems 1 and 2 below, which are proved in detail by extensive use of the algebraic prop- erties of these polynomials [17-19]. For the harmonic oscillator these entropies appear in (27a) for 1s and jj = j41 +1 and for the hydrogen atom for the same parameters. Chebyshev polynomials of the first kind are Ta(z) = cond, = 0,1,2,--. ‘They satisfy the following orthogonality relation: Bf Meine) Geos and for m+n = =f, 8© ‘The orthonormal polynomials are thus pa(z) = V2Ta(z) when n > 1 and po(z) = To(c). Chebyshev polynomials of the second kind are (n+1)8 oO ‘The orthogonality is (aU na(a) VT Fda = Binns and hence these are orthonormal polynomials, Theorem 1. The entropy of the orthonormal Cheby- shev polynomials of the first kind has the values cos, on L gomms mn>0,m+n¢0 1) B= 0088, n=0,1,2, mn>0 aCe oph(e) ping = (B21 whe nd © Proof. Use [viz #u,-s)] = -» BE, to nd Ff, Rone peg =-% [mewn Vi-Fu ve) Integration by parts gives a 17% Aaa ny 2 [rent VI= FU a(2VT(e) a 7Gla)de + 2 [YAH Uy-s(0) TH eeesor. R. J. YANEZ, W. Van ASSCHE, AND J. , DEHESA 30 From T;(z) = nUn-s(2) we then find de 2 [re nr3e) [0 Vir wut e)intitesde+ 2 Euler’s formula (1 — 2*)U3_,(z) +73(2) = 1 gives de Lf repre Lf anes 2 fre nt3te) +B [Bet stems “uaa /iawide = 1, mb aie and ia In|cosnol?aa tel =| a2 flee -if 1n| (the last equation follows because In is harmonic in |2| <1, so that the integral over the unit cirele is equal to the value of the integrand at 0), we find for n > 1 0 om 2 [mere For the orthonormal polynomials we just set pa (2) for n= 0 is checked immediately. For the Chebyshev polynomials of the second kind we can also make an exact computation, ‘Theorem 2. The entropy of the Chebyshev polynomials of the second kind has the values 1 R=-2 f. rile) np(a) VT ade = VBq(2) to find the desired result (50) for n > 1. The result n>0. (61) Proof. Use Ty.s(2) = (n+ 1)Uq(2) to find 2 [ caenmvdte [Bde = — 2 Ug(z) Ia U3(2) 1 ~ PAT ay (2) Integration by pars gives 2 [ uxeymuze) Vim wae = 4 [Oo teeseoileVi= wae Fceal) - wea LE Tnealt) [Un(e) Vi =F] In U3(e)de. The use of sale [vi=#0.(8)] Un(z) + V1 = 2U5 (2) allows us to find1s POSITION AND MOMENTUM INFORMATION ENTROPIES OF ... 3073 a [0 Ge navieyVi=wee= BI f T2ya(e) NUH) Fey Euler’s formula (1 — 2*)U2_,(2) +73 (e) = 1 gives 2p" U2(2) nU2(2) V1 ede = and furthermore 2 im mere es where we have used the mean value property of harmonic functions. This gives the desired result (51). VI. ENTROPY OF GEGENBAUER POLYNOMIALS Let us calculate the entropy of the Gegenbauer poly- nomials (also called ultraspherical polynomials) C>(z), > =}. This entropy, as well as some related integrals ‘which involve the same polynomials, appears when one computes the angular part of the information entropies of the hydrogen atom and harmonic oscillator in both position and momentum spaces; see, eg., Eq. (45¢) as ‘well as Eqs. (27), (38), (45a), and (45). ‘The Gegenbauer polynomials are symmetric Jacobi polynomials (18-20]; they satisfy the following orthog- onality relation: 1 [ cxajon (ay 24)-bae “27 (n-4 28) 5 = Taint Ayal nm 6) nU2%2) ao aay [, neal | [Ge muita Vi= wae Vi-# 4 ee [ atestewate) =F [" wisw(o+yarae— 2 (my inorae a By taking into account the expression 2a (2 1ox@) =-gy [0-ay torte] (which follows from the Rodrigues formula) we find [ckermerera—2)ee 2 “Denn [C dermere xa[a-2*) hota] Integration by parts and the difference-differential rela- tion (eXte)]' = aextte) gives3074 R.J. YANEZ, W. Van ASSCHE, AND J. 8. DEHESA 50 [texeermtcseyr 2 hae = FON fear — 8) = arta |, IRtRG 2 ae (2a)? 2 +penm [te x InfCA(z))(1 — 2?) Fae, (53) ‘The first term on the right-hand side can be computed by (52) and is 2(2a)? Btn f ‘eer tae _ 2n2-AP(2A +n) * PEON + At In the case of Chebyshev polynomials we were able to make the explicit computation by using Euler’s for- mula, An analog of this important formula can be ob- tained via orthogonal polynomials on the unit circle. Let pa(2) be the orthonormal polynomials on [—1,+1} with weight function w(z) and gaz) those with weight fune- tion (1 -2")w(2). If @a(z) are the orthonormal polyno- rials on the unit circle with weight (cos )| sin |, then (see [20] See. 11.5) AnPa (2) = "dan 2) + 2"ban(1/2), ban() — 2"ban(1/2), and aq is the leading coefficient of gan(z). From this, we find for z= cos@ and 2 =e” a tf” ito alent lence ¢ cae toler (37) P ‘The first integral on the right-band side can be computed by the mean value theorem for harmonie functions and is equal to 2Incq/2", where cm is the leading coefficient of C(x). By [20], Sec. (4.7.9), this gives 1 ai [lone Lt 1 -zf )[ sears ( aos f° [léea(2)PIsinol® ~ 1.0 Anpa(2) + By si Bgg-a(2) Anpal) so that Alpe) + (1 = 2°) BRR 2) = whichis the dented generalization of Euler’ formula. If we take w = (1 2?)*"5, then by (52) the orthonormal polynomials are 22" ban) 2" ban(1/2). 5B, sin qu a(2 Aldan(2)[?, (54) mle) =20) (aera Sam) “Ole. (n+ ayin— 1)! y" m se) = 141) (gorSsagr ge AFD) and for the weight function |sin8|? on the unit circle ‘one has dan(0)/ran = M/(n-+ 2) [21,22] so that > ght 2A 5 Mame Beaty and (54) becomes hey + 0-2) ge pleatie? +24) FEAT Hay O2n(2)!?- (58) Insert this into (58) to find f. (CAa))? InfC3(2))2( — 22) de APPT AA) (MEAT Coys = Pa gf Mate nfo (a))P(a ~ 22) za) Furthermore, ros (4 _—— & [mle (23) a= a From the result in [23] Corollary 2.2, p. 243, we know =2n2 POSITION AND MOMENTUM INFORMATION ENTROPIES OF that im | sin 2 dim, [ llo(2)?lsind? — 1140 = 0 and thus 2 [cxeyriniexteyra - 24) hae 2-PP(n +2) (on T(n +2), = PAV Ht lees +28 TOA i.+a)) a [Reo anteereiae = n PA(A+1) mT eA) A=) nea where we have used Stirling’s formula for the last equal- ity. VI. PHYSICAL ENTROPIES: NUMERICAL VALUES For the ground state we have calculated the exact valk ‘ues ofthe entropies of the two D-dimensional systems un- der consideration in both position and momentum spaces ‘as shown by Eqs. (22a) and (22) for the oscillator ease ‘and Eqs. (40a) and (40b) for the hydrogen atom. In the oscillator case we observe from Eqs. (22a) and (22b) that both position and momentum entropies (i) increase linearly with the dimension D for a fixed strength 4 and (Gi) have a logarithmic dependence on 2, though of op- posite sign, for a fixed dimensionality. "Then the sum of entropies of the ground-state harmonic oscillator has a linear dependence on D and it is independent of the potential strength; it reaches the saturation value of the BBM inequality. Figure 1 shows the dimensionality dependence of the position S, and momentum S, entropies of the hydrogen atom in its ground state for the range D = 2-60. We observe that S, and S, present an opposite nonlinear behavior with increasing dimension such that its sum has a dimensionality dependence of practically linear type. For the excited states we have not calculated the exact values of the two complementary physical entropies of both D-dimensional systems because we cannot yet eval- uate the necessary entropy integrals (9) of the involved classical orthogonal polynomials. Because of this and to study the variation of these physical entropies with the dimensionality of the system and with the quantum umbers which characterize a state, we have computed numerically the values of the entropies of the one-, two-, -2In ma +o(lnn), 3075 For the normalized entropy integral we use the probabil- ity weight function PA)r arene 2h wr(z) with orthonormal polynomials nt Ant)? wle)= (FX sree ay) one). Straightforward calculus gives the following values for the entropy of the Gegenbauer polynomial: Met oft = bn H2AYN +A)! AD (n+ 2A) (56) ———————— and three-dimensional harmonic oscillator and hydrogen atom in various excited states. The results are shown in Figs. 2-5 and 6 for the oscillator case and in Figs. 7-9 for the hydrogen atom. Figure 2 gives the values of the entropies $, and S, of the one-dimensional harmonic oscillator (with strength = 3) given by Eqs. (32a) and (326), as well as its sum 5,+5,, in various excited states: those with the quantum number n = 0 ~ 60. Both quantities S, and S, increase rapidly for small values of n (say, n < 15) and at a much slower rate for larger n. They might be asymptotically FIG. 1. Dimensionality dependence of the ground-state in- formation entropies in the position space S, and in the mo- ‘mentum space $, as well as of the entropy sum Sp + Sy for the hydrogen atom in the range D = 2~60. All values are in ‘tomie unite,RJ. YANEZ, W. Van ASSCHE, AND J. S. DEHESA Faaaeen anna ee eee FIG. 2. Information entropies in position space S, and momentum space S,, as well as their sum 5, +5, of the ‘one-dimensional harmonic oscillator with strength A= } in the excited states with n = 060. All values are in atomic sanite convergent, but to know this we need to calculate the asymptotic value of the entropy integral of the Hermite polynomials (33). The entropy sum has a increasing be- havior with n. This trend was pointed out by Gadre et al. [9] in a numerical examination of the five lowest ex- cited states of this one-dimensional system. This should be expected since exp(S,+,) is proportional to the un- certainty product AzAp, which is equal to n+ } as it follows immediately from the virial theorem [14]. Figures 3 and 4 gives the values of the entropies S» pope FIG. 3, Information entropies in position space S, and momentum space Sy, a4 well as their sum 5, +S, of the two-dimensional harmonie oscillator with strength A= } in the excited states (n,|m| = 3) with n = 0~ 60, All values are in atomic units, FIG. 4, Information entropies in position space S, and ‘momentum space Sy, as well as their sum S, + $y, of the ‘two-dimensional harmonic oscillator with strength A— } in the excited states (n = 4,|m|) with jm| = 0 ~ 5. All values are in atomic units and S, of the two-dimensional harmonic oscillator (with Strenglh ~ 4) given by Eqs. (35a) and (35b), as well as its sum Sp + S,, in the excited states characterized by the quantum numbers (n,|m| = 3) with n = 0 60 and (n = 4,|m)) with |r — 0 — 55, respectively. In both figures we observe a global dependence on n and |m| similar to the dependence of the same quantities of the one-dimensional system with respect to n. One should remember in order to understand both phenomena that the energy of the physical states increases linearly with n in both systems and also with |m] in the two-dimensional case as given by Eqs. (16) and (14) for the one- and two- dimensional harmonic oscillators, respectively. Figure 5 gives the dependence on n of the entropies S, and S,, as well as their sum, for the three-dimensional harmonic states (n, ) with n= 0-50. Again here we observe a behavior similar to that previously described possibly due to the fact that the energy of this system in creases also linearly with increasing n. Most interesting in this case is the behavior ofthe entropies with the mag- netic quantum number m since the energy is degenerated in m (ie,, it does not depend on it). This is analyzed in Fig. 6, where the values of the position and momentum ‘entropies and its sum are shown for the excited states (n= 4,1,|m)) with 1 = 0~ 10 and |m| = 01. Deliber- ately there are no units on the abscissa axis, where the values of ! and [ml are assumed; one should Keep in mind that for each I there are [+1 values of m| and then there appears [+1 values of the corresponding entropies which have an are form. According to Eqs. (35a) and (35b) with D =, this are behavior corresponds to the depen- dence on m of the entropy integral 15 given by Eq. (37) to be called entropy of spherical harmonics Yigm({s) oF just spatial entropy. The numerical results shown in Fig. {6 seem to indicate that both entropies reach the highest0 POSITION AND MOMENTUM INFORMATION ENTROPIES OF . .. FIG. 5. Information entropies in position space S, and momentum space Sy, as well as their sum 5, +S, of the three-dimensional harmonic oscillator with strength 9 = } in the excited states (n,! = 3,lm| = 2) with n = 0~50. "All values are in atomie tits. value at |m| = [(! + 1)/2] in the multiplet characterized by the quantum numbers (n,1), where (a] is the largest integer 1) harmonic oscillator and hydrogen atom for both ground and ex- cited states in terms of the strength of the potential and the quantum numbers which characterize the states un- der consideration. Each of these entropies are known to decrease without bound when the corresponding proba- bility density becomes more concentrated, that is, when (technically speaking) information increases. However, according to the BBM inequality (4), the sum of both ‘entropies and then the total uncertainty in positions and momenta cannot be decreased beyond a certain value We have shows that the evaluation of these entropies can be reduced to the caleulation of the entropy inte- srals (9), which involve the classical orthogonal polyno- mnials of Gegenbauer, Hermite, and Laguerre. We have called these integrals entropies of orthogonal polynomi- als, denoted by B, where nis the degree of the involved polynomials The complete evaluation of Ey for the classical Ja- cobi polynomials is an open problem which requires a deep Knowledge of the algebraic aspects of the theory of orthogonal polynomials and other analytical meth- fds such as, eg, potential theory. Here we have il lustrated this statement with the calculation of the ex- act values of the entropies of Chebyshev polynomials Ta(2) = limy 0 3CA(2); this has been possible because the algebraic properties of these polynomials are partic ularly simple ‘and well known. The problem becomes much more complicated for the Gegenbauer polynomials CH(z), where we have calculated the entropies only in fan approximate way. ‘Thus the present work urges for the determination of the entropies E, of general orthog. onal polynomials on both compact and noncompact sets fas well as its asymptotic (n large) limit. Let us point ‘out that only recently [24) an asymptotic formula for the entropy of general orthogonal polynomials on finite inter vals has been obtained by means of the relative entropy of the equilibrium measure and the weight function of these polynomials. This has been possible because the theory of orthogonal polynomials in compact intervals is well established (20), This is not true ia the noncompact ccase where much more effort is required (25,26) Finally we have numerically evaluated the information ‘entropies in position space $, and in momentum space Sy, ab well as their surn 5, +8, ofthe harmonic oscil tor and the hydrogen atom to know (i) the dimensionality dependence of the ground-state entropies and (i) the de- pendence of these entropies with the excitation of the specific oue-, two-, and three-dimensional systems. Let us highlight the following findings.50 POSITION AND MOMENTUM INFORMATION ENTROP! ‘The position space entropy enhances with the dimen- sionality of the two quantum-mechanical systems un- der consideration. The momentum-space entropy has a dimensionally increasing behavior in the oscillator case ‘while it has the opposite one in hydrogen. However, the entropy sum has the same, approximately linear, increas- ing dependence on the dimensionality in both’ ground- state systems. ‘The position-space entropy globally enhances with the excitation of the two systems at any dimensionality. It in- creases monotonically with increasing values of the prin- cipal quantum number (Figs. 2, 3, 5, and 7). A similar behavior is observed with the second quantum number |m| for the two-dimensional oscillator (Fig. 4). ‘The momentum-space entropy behaves differently with the excitation in the two systems considered in this work. For the oscillator, it increases monotonically with the principal quantum number n at any dimension and with the quantum number |m| in the two-dimensional case. For hydrogen, S, decreases monotonically with increas- ing values of the principal quantum number. [n] RG. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1980). [2] ES. Kryachko and E.V. Ludeia, Density Functional Theory of Many-Blectron Systems (Kluwer Press, Dor- recht, 1989). [9] RM. Dreisler and E.K.U. Gross, Density Functional Theory: An Approach to the Quantum Mechanics (Springer, Heidelberg, 1990) [4] L. Boltzmann, Vorlesungen ber Gastheorie (J.A. Barth, Leipsig, 1896), [5] CE. Shannon, Bell Syst. Tech. J. 27, 379 (1949); 379.27, 623 (1948). [6] 1. Bialynicki-Birula and J. Mycielski, Commun. Math. Phys, 44, 129 (1975), (71 C. Aslangul, R. Constanciel, R. Daudel and P. Kotti ‘Adv. Quantum Chem. 6, 94 (1972). [s] S.B. Sears, R.G. Parr, and U. Dinur, Isr. J. Chem. 19, 165 (1980) [9] SIR. Gadre, $.B. Sears, 8.1. Chakravorty and R.D. Ben- dale, Phys. Rev. A 32, 2602 (1985). [uO] J.C. Angulo and J.S. Dehesa, J. Chem. Phys. 97, 6485 (902). [nl] SR. Gadre and S.B. Sears, J. Chem. Phys. 71, 4321 (1979); T. Koga, Theor. Chim, Acta 68, 173 (1981); 7. Koga and M. Morita, J. Chem. Phys. 70, 1933 (1983); S.R. Gadre and RD. Bendale, Phys. Rev. A 36, 1932 (1987); C.G. Joslin, 8. Singh, and C.G. Gray, Chem. Phys, Lett, 12, 124 (1985); SIR. Gadre and R.D. Ben- dale, Current Sci. 8, 970 (1985); Int. J. Quantum Chem, OF... 3079 Both position and momentum entropies present a global dependence on ({,|m|) of unimodal and/or arc form in the three-dimensional oscillator and hydrogen systems. ‘The total uncertainty or entropy sum $,+5, enhances ‘with the principal quantum number at any dimension- ality and also with |m| in the two-dimensional oscillator ‘ease, having a dependence on (I, |m|) of unimodal and or arc form in the two- and three-dimensional case. ‘The theoretical interpretation of all these phenomena requires the evaluation of the entropies of the Gegen- bauer, Hermite, and Laguerre polynomials, as well as their asymptotic limits [24-26] ACKNOWLEDGMENTS ‘This research has been partially supported by INTAS under Project No. 93-219. Also (J.D. and RJ-Y.) are grateful to DGICYT (Spain) for partial support under Project No. 93-927. 28, 311 (1985); SK. Ghosh, M. Berkowits, and R.G. Parr, Proc. Natl. Acad. Sci U.S.A. 2, 8028 (1988) {12} 4. Avery, Hyperapherical Harmonics: Applications in Quantum Theory (Klawer, Dordrecht, 1988). {13} See, eg, BL. Bransden and C.J. Joachain, introduction {6 Quantum Mechanics (Longman, Essex, 1989) {14} MAM. Nieto, Am. J. Phys. 47, 1067 (1979) {15} R. Loudon, Am, J. Phys. 27, 649 (1959), [16} L8. Davtyan, G.S. Pogosyan, ALN. Sisakyan, and V.M. ‘Ter-Antonyan, J. Phys. A 20, 2705 (1987). [17] Tl. Rivlin, Chebyshev Polynomials: From Approsime tion Theory to Algebra and Number Theory (Wiley, New ‘York, 1900) [18] T'S. Chibara, An Introduction to Orthogonal Polynomi- als (Gordon and Breach, New York, 1978). {19] Handbook of Mathematical Functions, edited by M. ‘Abramowitz and LA. Stegun (Dover, New York, 1970. [20] G. Sadgo, Orthogonal Polmomials (American Mathem: ieal Society, Providence, Rl, 1978) [21] P- Neva Trans. Am. Math, Soc, 200,175 (1987. [22] BLL. Golinsi, Theory Prob. Appl. 10, 695 (1974). (23) A. Mate, P. Neva, and V. Tot, Am. J. Math, 109, 230 (4987, (24) AX. Aptekarey, JS, Dehesa, and RJ. Yate, J. Math Phys. (tobe published). [25] AX. Aptekarev, V. Buyarov, and J.S. Dehess, Mat. Sbornik (to be published). [26] A.I. Aptckarev, V. Buyarov, W. van Assche, and J. S. Debesa, Dokl. Mat. (to be published); W. van Asche, RJ. Yates, and 1.8, Dehess (unpublished).