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Scattering Theory - Correlation

(Read Roe, section 1.5)


Normalized amplitude for multiple atom types:

A(q) =

bj exp(-iq

r)

Scattering Theory - Correlation


(Read Roe, section 1.5)
Normalized amplitude for multiple atom types:

A(q) =

bj exp(-iq

r)

Normalized amplitude for an electron density


distribution

A(q) =

exp(-iq
V

= be n(r)
factor)

r) dr

(no polarization

Scattering Theory - Correlation

I(q) =

| A(q) |

|V exp(-iq

= A*(q) A(q)

r) dr

Scattering Theory - Correlation

I(q) =

= A*(q) A(q) =

| A(q) |

|V exp(-iq

[ u' exp(iq

u') du'

r) dr

][u exp(-iq

u) du]

Scattering Theory - Correlation

I(q) =

= A*(q) A(q) =
Let u' = u + r

| A(q) |

|V exp(-iq

[ u' exp(iq

u') du'

r) dr

][u exp(-iq

After some algebra:

I(q) =

[u+ u) du] exp(-iq


=

exp(-iq r) dr

r) dr

u) du]

Scattering Theory - Correlation


p (r) is known as:

p (r) =

u+ u) du

correlation function
pair correlation function
fold of into itself
self-convolution function
pair distribution function
radial distribution function
Patterson function

Scattering Theory - Correlation


p (r) is known as:

p (r) =

u+ u) du

correlation function

But, whatever it's called,

it
represents correlation
betwn
pair correlation function
avg.
fold of into itself
self-convolution function
pair distribution function
radial distribution function

u') and u) on

Scattering Theory - Correlation


p (r) =

Simple example:

u+ u) du

u)

-2

u >

p
(r)
-4

-3

-2

-1

r >

Scattering Theory - Correlation


p (r) =

More:

u+ u) du

If we know A(S), then


r) =

A(S)

exp (-2i S rk) dS

Scattering Theory - Correlation


p (r) =

More:

u+ u) du

If we know A(S), then


r) =

A(S)

exp (-2i S rk) dS

If we know I(S), then

r) =

I(S)

exp (-2i S rk) dS

Scattering Theory - Correlation


p (r) =

More:

u+ u) du

If we know A(S), then


r) =

A(S)

exp (-2i S rk) dS

If we know I(S), then

r) =

I(S)

exp (-2i S rk) dS

Note:
Since A(S) is complex, can only get r) from A(S) &
r) from I(S) & inverses..nothing else

Scattering Theory - Correlation


Since A(S) is complex, can only get r) from A(S) &
r) from I(S) & inverses..nothing else

This means must model in some way to get r) from


I(S) or r)

Saxs uses r)