PHYS264 - particle scattering topic 2

Quantum and wave scattering - spring 2015

Scattering amplitude and Green’s function. Born Approximation.

kf
ki

With a section on
Impact parameter method

May 27, 2015

Overview of the topics
 Overview of the topics (1)
Elastic scattering generally
Schrödinger - Helmholtz form
Figure of asymptotic wavefuctions -plane and spherical
Currents and cross-sections
The Green’s function method - General Helmholtz Eq. with Source
Green’s function method - Transform Scattering Equation
Asymptotic - Greens function for large R; defines kf
Final relation for f (θ, ϕ)
The Born approximation
Transfered momentum for Born approximation evaluations
Drawing of the momentum transfer
Born approximation differential cross section
Screened Coulomb Potential - Born approximation.

Impact parameter method - Semiclassical Approximation

Proof of the Green’s function Method

Useful formulae and informations
Atomic units

2
Elastic scattering
The time independent Schrödinger equation can be written as
h̄2 2
 
− ∇ + V (r) ψ(r) = Eψ(r) (2)
2m
where E is the eigenenvalues of the Hamiltonian, and the momentum operator
is p = −ih̄∇.
For scattering −→ E > 0, free, not bound states; continuous ’spectrum’.
For V = 0 the most usual solutions are plane waves (C from normalization )
Ceik·r
r
h̄2 h̄2 k 2 2mE
k·k= =E |k| = k =
2m 2m h̄2
2m
V (r) −→ V (r) U (r) = V (r)
h̄2

This Schrödinger equation, transforms to Helmholtz form

(∇2 + k 2 )ψ(r) = U (r)ψ(r) (3)

3
The solutions of Schrödinger equation (in Helmholtz form)

(∇2 + k 2 )ψ(r) = U (r)ψ(r) (4)

must asymptotically ( r → ∞) have the form

ψ(r) = ψin + ψsc. (r). (5)

Here, ψin is a plane wave ψsc. is a spherical wave

eikr
ψin (r) = Ceik·r , ψsc. (r) = Cf (θ, ϕ) . (6)
r
so that
eikr
 
ik·r
ψ(r) = C e + f (θ, ϕ) (7)
r
The factor f (θ, ϕ) is called the scattering amplitude, and describes directional
variations. Note that the wave number k is the same for both incoming and
scattered part, since we only consider elastic scattering. Overview of the
topics

4
 eikr
 
ik·r
ψ(r) −
−
r−−−∞
→ −
→ C e + f (θ, ϕ) |r| → ∞ (8)
r

Overview of the topics

5
0.1 Currents and cross-sections
Using probability currents, the differential cross-section is obtained from the
scattering amplitude defined by the asymptotic form
ikr
 
ik·r e
ψ(r) −−r−→−−∞
−
→ C e + f (θ, ϕ) = ψin (r) + ψrad (r) |r| → ∞
r

kh̄
jin = |C|2
m
2
kh̄ 2 |f (θ, ϕ)|
jradial (r) = |C|
m r2

dσ jradial r2
=
dΩ jin

∆σ not localized or connected

dσ
= |f (θ, ϕ)|2 (9)
dΩ

6
The Green’s function method
Comes from the theory for inhomogeneous Helmholtz type equations

(∇2 + k 2 )ψ(r) = S(r) (10)

Green’s function G(r − r0 ) satisfies

(∇2 + k 2 )G(r − r0 ) = δ 3 (r − r0 ) (11)

and for the simple ”Helmholtz wave” it is

0
0 1 eik|r−r |
G(r − r ) = − (12)
4π |r − r0 |

The solution to equation (10) can be written as ( see Proof of this solution )
Z
ψ(r) = ϕ(r) + G(r − r0 )S(r0 )d3 r0 (13)

ϕ(r) is one solution of the homogeneous (∇2 + k 2 )ϕ(r) = 0. Overview

7
For scattering problems (formal trick; ”inhomogeneous” contains ψ(r)
(∇2 + k 2 )ψ(r) = U (r)ψ(r) (14)

Z
ψ(r) = ψ0 (r) + G(r − r0 )U (r0 )ψ(r0 )d3 r0 (15)

where ψ0 (r) is the solution of the homogeneous equation (∇2 + k 2 )ψ(r) = 0.

We take
ψ0 (r) = eik·r , (16)
as this gives us the incoming plane wave solution when the potential is zero.
On the next slide we show that for r is sufficiently large, equation (15) becomes

1 eikr
Z
0
ψ(r) ≈ e ik·r
− e−ikf ·r U (r0 )ψ(r0 )d3 r0 . (17)
4π r
The new kf appearing under the integral is
r
kf = k
r
Overview of the topics

8
 s
ik|r−r0 |
 0 2
0 1 e 0 2r · r0 r
G (r − r ) = − |r − r | = r 1− +
4π |r − r0 | r2 r
for large distances r, |r|  |r0 |, r’ limited by U (r0 )

0
 r 0  12  r 0
|r − r | → r − 2 · r → r− ·r (18)
r r
so that to leading order the oscillating factor can be written
0
eik|r−r | eikr −ik r ·r0 eikr −ikf ·r0 r
→ e r → e kf = k
|r − r0 | r r r
with kf in the direction of r, i.e. the outgoing current to θ, ϕ Thus
Z ik|r−r0 |
1 3 0e
Ψ(r) = e − ik.r
dr U(r0 )Ψ(r0 )
4π |r − r0 |
becomes for large r
eikr 1
 Z 
ik·r 3 0 −ikf ·r0 0 0
Ψ(r) → e − dr e U(r )Ψ(r )
r 4π
Overview of the topics

9
Upon comparison of equation (17)

1 eikr
Z
r 0
kf = k ψ(r) ≈ e ik·r
− e−ikf ·r U (r0 )ψ(r0 )d3 r0 . (19)
r 4π r
with
eikr
 
ik·r
ψ(r) = C e + f (θ, ϕ) (20)
r
we find an expression for the scattering amplitude
Z
1 0
f (θ, ϕ) = − e−ikf ·r U (r0)ψ(r0)d3r0 (21)
4π
This shows how the scattering amplitude (relevant to asymptotic region) can
be related to an integral over the interaction region containing the (yet un-
known) ψ(r) scaled by the space-limited V (r) and an ’outgoing’ plane-wave.
Equation (19) is very well suited for iterations
- The Born Series and Approximation

Overview of the topics

10
0.2 The Born approximation
Scattering amplitude satisfies
Z
r 1 0
kf = k f (θ, ϕ) = − e−ikf ·r U (r0 )ψ(r0 )d3 r0 (22)
r 4π

When the potential is sufficiently weak, we can use it for iteration. We do this
by inserting the n. order approximation ψn (r) into the the equation for the
(n+1). approximation.
The 0. order approximation is taken to be ψ0 (r) = eik·r , we get

1 eikr
Z
0 0
ik·r
ψ1 (r) = e − e−ikf ·r U (r0 )eik·r d3 r0 , (23)
4π r
and so forth for higher orders. This is called the Born expansion. Mostly one
only uses the 0. order approximation to wavefunction. We get the first order
Born approximation, usually just called the Born approximation
Z
m 0
B
f (θ, ϕ) = − 2 V (r0 )eiq·r d3 r0 , q = k − kf . (24)
2π h̄

11
 kf
ki
r
kf = k
r

We have reinserted the potential V using U = 2mV /h̄2 .

The dimension of f B (θ, ϕ) must be length.
The calculations can be done in atomic units or their equivalents.
The Born approximation can be used when the potential is weak and finite or
the particle energy is large

12
When V(r) is isotropic (spherical symmetry, radial only), the Born amplitude
depends only on the magnitude (length) of
q = k − kf (25)
Calculation:
q · q = (k − kf ) · (k − kf )
θ
q · q = k · k + kf · kf − 2k · kf = 2k 2 (1 − cos θ) = 4k 2 sin2
2
Thus see drawing
θ
q = 2k sin
2
and the scattering amplitude can be simplified
Z Z π
m 02 0 0 0 0
B
f (θ, ϕ) = − 2 2π r dr V (r ) sin θ0 dθ0 eiqr cos θ
2π h̄ 0

The last angular integral is easily evaluated, leading to

Z
B sin qr θ
f (θ, ϕ) ∝ r2 dr V (r) q = 2k sin
qr 2
Drawing of the momentum transfer Overview of the topics

13
 kf ki θ
ki θ
ki kf kf

kf k
ki θ
k sin
2 θ
θ θ
ki kf = 2 k sin k sin
2
2 k

(26)
Back to the momentum transfer calculation

Overview of the topics

14
Born approximation differential cross section
 Z 2
dσBorn 2
 m 3 i(k − k ) · r 
= |fBorn (θ, ϕ)| =  d r V(r) e i f  (27)
dΩ 2πh̄2 

Born approximation cross section

Z Z
dσBorn dσBorn 2
σBorn = dΩ = d k̂f
dΩ dΩ
where the last integral means integration over the outgoing direction
(2 variables) k̂f
This integration can be simplified for the discussed spherical potentials per-
forming angle-integration
Z
sin qr θ
fBorn (θ, ϕ) ∝ r2 dr V (r) q = 2k sin
qr 2
We show this for the shielded Coulomb potential, known also as Yukawa po-
tential.

Overview of the topics

15
1 Screened Coulomb potential- electron atom
collision
When an electron (projectile, P) is scattered off a one-electron atom like hy-
drogen, it will feel the attraction from the nucleus (target, T), as well as the re-
pulsion from the bound electron (e). The total potential is thus V = VP T +VP e .
If the nucleus has charge Ze, the total potential becomes:
Ze2
Z
eρ(r) 3
V (R) = − dr (28)
|R| V |r − R|

The Yukawa potential - Screened Coulomb Potential Overview

For large distances, one can approximate the neutral atom potential (28) using
a shielded Coulomb potential, known as the Yukawa potential,
e2 −αr
Vy (r) = e (29)
r
If we stuff this into the Born approximation, we get
−αr
me2 me2
Z
iq·r e 3
fB (θ, ϕ) = − e d r = − I(q) q = kf − kb (30)
2π h̄2 r 2π h̄2

16
where kb and kf are the wave numbers of the incoming and outgoing wave,
respectively (and they are equal since we have elastic scattering).
Z ∞
e−αr 2π
Z −αr Z Z π
iq·r e 3 2
I(q) = e d r= r dr dφ sinθ dθeiqr cos θ
r 0 r 0 0

The z-axis of the r has been chosen along q; integral over φ gives 2π
Z ∞ Z ∞
e−αr 1
Z
1 1 iqr
2 iqrt
dre−αr e − e−iqr


I(q) = 2π r dr dte = 2π
0 r −1 0 qi
This can be written as
Z ∞
4π
I(q) = e−αr sin qrdr
q 0

and can be further evaluated as

Z ∞ Z ∞   
2π 1 −(α−iq)r −(α+iq)r 2π 1 1 1
I(q) = e dr − e dr = −
q i 0 0 q i α − iq α + iq
4π
I(q) =
q2 + α2

17
 2me2 1
fB (θ, ϕ) = − 2 2 (31)
h̄ α + q 2
The scattering cross section becomes
2
2me2

dσB 1
= |fB (θ, ϕ)|2 = 2 (32)
dΩ h̄ α + q 2
2

We can get rid of the q in the equation by using k sin 2θ = q/2 and k =
√
2mE/h̄. These substitutions give
2 !2
2me2

dσB 1
= (33)
dΩ h̄2 α2 + 8mE
h̄2
sin2 ( 2θ )

Overview

18
Note that if we let α → 0,
2 !2
2me2

dσB 1
= (34)
dΩ h̄2 α2 + 8mE
h̄2
sin2 ( 2θ )
the Yukawa potential tends to the Coulomb potential, i.e. α → 0, we get
 2 2
dσB e 1
= 4 θ
. (35)
dΩ 4E sin ( 2 )
We obtained this result using the very crude Born approximation. The incredible thing is
that our result coincides with both the exact quantum mechanical and the classical one, and
yet the Coulomb potential does not fulfill any of the conditions we stated as necessary for
the Born approximation to be valid. The equation is called the Rutherford cross section,
named after he who first derived it (classically).
Classical description of Rutherford Scattering of two nuclei: Classical analytic expressions (
d is ”half of the minimum distance in the head-on collision”, i.e. when The whole E equals
Z2 e2
to potential energy, E = Z12d )
Z1 Z2 e2 θ b dσ b 1 dσ d2 1
d= cos =√ = =
2E 2 b + d2
2 dΩ dϑ
sin ϑ | db | dΩ class 4 sin4 θ
2

Overview

19
Impact parameter method - Inelastic processes - Classical trajectory
In some atomic collisions - for example ejection of atomic electrons - Ionization - the cross
section is found approximating projectile motion by classical motion
Semiclassical Approximation - SCA
Z2e
b Classical trajectory R(t) given by impact
parameter b
θ there is probability Pinel (b) obtained from
R(t) time-dependent Schrödiner equation
One can then approximate:
r v1 (t)
R0 dσ dσ
Z1 e = Pinel (b) (36)
-
dΩ inel dΩ class
e
The expansion coefficients give probabilities
X
Ψ(r, t) = cn (t)φn (r) Pn (t) = |cn (t)|2
n

Overview
Classical picture of a charged projectile colliding with a target nucleus and a bound electron.
The symbol θ denotes the scattering angle and b the corresponding impact parameter.
Rutherford Scattering of the two nuclei: Classical analytic expressions ( R0 = 2d )
Z1 Z2 e2 θ b dσ b 1 dσ d2 1
d= cos =√ = =
2E 2 b + d2
2 dΩ dϑ
sin ϑ | db | dΩ class 4 sin4 θ
2

20
Full Quantum Theory φb( r ) e
Topic 4
ρ( r ) VTe(r)
ρ( r ) r
r
r dV T r−R
r−R Vpe( r − R)
R
VN (R)
R
P
Dynamic model
The hamiltonian

H(R, r) = Tp (R) + VT p (R) + Te (r) + VT e (r) + Vpe (R, r)

Schrödinger equation Overview

H(R, r)Ψ(R, r) = EΨ(R, r)

The wavefunction can be expanded - see below

X
Ψ(R, r) = Φn (R)φn (r) (37)
n

21
Semiclassical Theory
φb( r ) e
ρ( r )

ρ( r )
VTe(r)
r r
r dV
T r−R
r−R
R Vpe( r − R)
VN (R)
R
P
The time-dependent hamiltonian - due to R(t) in Vpe (R(t), r)

He (r, t) = H(R(t), r) = Te (r) + VT e (r) + Vpe (R(t), r)

Time Dependent Schrödinger Equation (TDSE) Overview

∂
H(r, t)Ψ(r, t) = ih̄ Ψ(r, t)
∂t

The wavefunction is expanded - and the expansion coefficients obtained solving TDSE give
probabilities X
Ψ(r, t) = cn (t)φn (r) Pn (t) = |cn (t)|2 (38)
n

22
Full Quantum Theory compared with Semiclassical Theory

Full Quantum Theory: The hamiltonian

H(R, r) = Tp (R) + VT p (R) + Te (r) + VT e (r) + Vpe (R, r)
Schrödinger equation Overview
H(R, r)Ψ(R, r) = EΨ(R, r)

The wavefunction can be expanded

X
Ψ(R, r) = Φn (R)φn (r) (39)
n

Semiclassical Theory: The time-dependent hamiltonian - due to R(t) in Vpe (R(t), r)

He (r, t) = H(R(t), r) = Te (r) + VT e (r) + Vpe (R(t), r)
Time Dependent Schrödinger Equation (TDSE) Overview
∂
H(r, t)Ψ(r, t) = ih̄ Ψ(r, t)
∂t
The wavefunction is expanded - and the expansion coefficients obtained solving TDSE give
probabilities X
Ψ(r, t) = cn (t)φn (r) Pn (t) = |cn (t)|2 (40)
n

23
Impact parameter method - Inelastic processes - Classical trajectory
θ Classical trajectories
∆ Ω = sin θ ∆ φ ∆ θ
R(t) given by impact pa-
∆φ rameter b and plane ϑ
∆θ
∆φ
b∆ φ θ
θ
θ +∆θ

sin θ
φ
∆b b + ∆b

b
∆σ = b∆ φ ∆b b

∆σ b ∆b dσ b 1
∆σ = ∆ϕb∆b ∆Ω = ∆ϕ sin ϑ∆ϑ = = dϑ
∆Ω sin ϑ ∆ϑ dΩ sin ϑ | db |
For each classical trajectory R(t) characterized by impact parameter b
- i.e. b and ϕ there is probability Pine (b) of the inelastic process
(for example ejection of an atomic electron)
Then Overview
Z Z ∞ Z 2π
dσ dσ
= Pinel (b) σinel = d2 b Pinel (b) σinel = b db dϕ Pine (b, ϕ)
dΩ inel dΩ class 0 0
(41)

24
 Extra Pages

Overview of the topics

25
Proof of the Green’s function method
(∇2 + k 2 )ψ(r) = S(r) −→ Lψ(ξ) = S(ξ)

(∇2 + k 2 )G(r − r0 ) = δ 3 (r − r0 ) −→ LG(ξ − ξ 0 ) = δ(ξ − ξ 0 )

Using arbitrary solution ϕ(ξ) of homogeneous eq. Lϕ(ξ) = 0, the equation Lψ(ξ) = S(ξ)
has a solution Z
ψ(ξ) = ϕ(ξ) + G(ξ − ξ 0 )S(ξ 0 )dξ 0 (42)

Proof: necessary to prove only that

Z
L G(ξ − ξ 0 )S(ξ 0 )dξ 0 = S(ξ)

This can be seen:

Z Z   Z
0 0 0 0 0
L G(ξ − ξ )S(ξ )dξ = 0
LG(ξ − ξ ) S(ξ )dξ = δ(ξ − ξ 0 ) S(ξ 0 )dξ 0 = S(ξ)

back to application of Green’s function Overview

26
 (43)

P0 (cosθ) = 1 P1 (cosθ) = cosθ

Z
2m 1
U(r) = V(r) f (θ, ϕ) = − d3 r e−ikf .r U(r) Ψ(r)
h̄2 4π
Z
1
fBorn (θ, ϕ) = − d3 r U(r) ei(ki − kf ).r
4π
 Z 2
dσBorn 2  m 3 i(k − k ).r 
= |fBorn (θ, ϕ)| =  
2 d r V(r) e i f 
dΩ 2πh̄ 
s
ik|r−r0 |  0 2
1 e 2r.r0 r
G+ (|r − r0 |) = − |r − r 0
| = r 1 − +
4π |r − r0 | r2 r
0
eik|r−r |
Z
1
Ψ(r) = eik.r − d3 r0 U(r0 )Ψ(r0 )
4π |r − r0 |
Overview of the topics

27
 Atomic Units
Unit of length is the Bohr radius:

h̄2 h̄2
 
a0 = = 4π0 (44)
me e2 me e2

The first is in atomic units, second in SI-units. This quantity can be remembered by
recalling the virial theorem, i.e. that in absolute value, half of the potential energy
is equal to the kinetic energy. This gives us

1 e2 h̄2
=
2 a0 2me a0 2
and if we accept this relation, we have the above value of a0 .
The so called fine structure constant
e2
α=
h̄c
expresses in general the weakness of electromagnetic interaction.
Overview

28
 Some Constants and Quantities
v0 = αc = 2.187106 m s− 1 Bohr velocity
a0 = 0.529177 10−10 m Bohr radius
h̄ = 0.6582 10−15 eV s Planck’s constant
kB = 0.8625 10−4 eV ˚K−1 Boltzmann constant

R = NA kB
NA = 6.0222 1023 Avogadro’s number

µB = 0.579 10−4 eV (Tesla)−1 Bohr magneton

Overview

29