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( a) : H-2 (3 electrons) : 1σ 2 2σ * bo = 0.5
(b) : N 2 (10 electrons) : 1σ 2 2σ *2 1π 4 3σ 2 bo = 3
(c) : O2 (12 electrons) : 1σ 2 2σ *2 1π 4 3σ 2 2π *2 bo = 2
B2 (6 electrons) : 1σ 2 2σ *2 1π 2 b =1
C2 (8 electrons) : 1σ 2 2σ *2 1π 4 b=2
1 1
= ∫ C1ψ A C1ψ A dv =C12 ∴ c1 = ±
4 2
3 3
likewise = C2 2 ∴ C2 = ±
4 2
The overall probability must be equal to 1
C12 + C2 2 = 1
1 3
Ψ± = ψA ± ψB
2 2
1
The Ψ+ is the bonding combination. The choice of c1 = − results
2
in two more wavefunctions which are just negatives of the
first two , and so describe the same physical states
answer :
The left superscript is the value of 2S + 1, so 2S + 1 = 2 implies that
1
S = . The symbol Σ indicates that the orbital angular momentum
2
around the molecular axis is zero. The latter implies
that the unpaired electron must be in a σ - orbital. From the
orbital level diagram for homonuclear diatomic molecules in the text
we predict the configuration N2 + (9 electrons) :1σ 2 2σ *2 1π 4 3σ1 bo = 2.5,
which is in accord with the 2 Σ g term symbol since 3σ is an even
function and all lower energy orbitals are filled, leaving one unpaired
1
electron, thus S = .
2
5. One of the excited states of the C2 molecule has the valence
electron configuration 1σ g 2 2σ u *2 1π u1 2π g1. Give the multiplicity
and parity of the term.
Answer
According to Hunds rule, we expect one 1π u electron and one 2π g
electron to be unpaired. hence S = 1 and the multiplicity of the
spectroscopic term is 3. the overall parity is uxg = u since (apart
from the complete core), one electron occupies a u orbital and
another a g orbital.
R/a o 0 1 2 3 4
e2
( )
4 πε o R
∞ 1.000 0.500 0.3333 0.255
RH
J-K e2
E- = E H - +
1 - S 4πε o R
For answer check with graph in text
Answer :
Since the molecule has one unit of angular momentum around the axis, and
since one electron is in a σ orbital , the other electron must be in a π orbital.
This suggests that the configuration is 1σ g11π u1 which is consistent
with the designation 3Π u .
Answer :
10. use the date in 6 and 7 to show that the antibonding orbital (E- ) is more anti -
bonding (destabilized compared to a free hydrogen atom) than the bonding
orbital is bonding (stabilized compared to free hydrogen atom)
Answer : We need to determine if E- + E+ > 2E H
J-K e2 J+K e2
E− + E+ = E H - + + EH − +
1 - S 4πε o R 1 + S 4πε o R
e2 [( J − K )(1 + S ) + (1 − S )( J + K )
= 2EH + 2 −
4πε o R (1 − S )(1 + S )
2( SV2 − V1 ) e2
= + 2 E H + 2
1 − S2 4πε o R
2( SV2 − V1 ) e2
Use the data in 6 to show that + 2 >0
1 − S2 4πε o R