Name: Wandya Daniel, 218057822

Quantum Chemistry(QCM701s) Theoretical Exercise 2

QUESTION 1
a) [ A , B ] =−[ B , A ]
LHS= [ A , B ] =AB−BA
RHS=−[ B , A ] −( BA− AB )
¿−BA + AB =LHS

b) [ A2 , B ]=A [ A , B ] + [ A , B ] A
RHS= A [ A , B ] + [ A , B ] A
¿ A ( AB −BA ) + ( AB −BA ) A
¿ AAB−ABA + ABA −BAA
¿ AAB−BAA
¿ A2 B−B A 2
¿ [ A2 , B ]=LHS

c) [ A , BC ] =B [ A , C ] + [ A , B ] C
LHS= [ A , BC ] = A ( BC −CB )
¿ ABC−BCA
RHS=B [ A , C ] + [ A , B ] C=B ( AC −CA ) + ( AB−BA ) C
¿ BAC−BCA+ ABC −BAC
¿−BCA + ABC
¿ ABC−BCA=LHS

QUESTION 2

ψ (ϕ)= A cos(ϕ) for 0 ≤ϕ ≤ 2 π

2π

∫ ψ (ϕ)2 dϕ=1
0

2π

∫ A 2 cos2 (ϕ)=1
0

2π
A 2
∫ 12 (1+ cos 2 ϕ )=1
0

A2 2π
[ ϕ+sin 2 ϕ ]0 =1
2
A2
¿
2

A2
(2 π )=1
2

A2 1
=
2 2π
2
A2=
2π

1
A=
√ π

QUESTION 3
1
Given Ψ = (ϕ A + ϕB )
√2
∫ Ψ A Ψ B dτ =0
2
1
Ψ 2=
[ (ϕ +ϕ )
√2 A B ]
1 1
¿ ( ϕ A +ϕ B )2= ( ϕ A +ϕ B ) ( ϕ A +ϕ B )
2 2
1
¿ ϕ2A + ϕ A ϕ B +ϕ A ϕB + ϕ2B
2
1 2
¿ ( ϕ A +2 ϕ A ϕ B +ϕ 2B )
2
1
¿ ( 1+ 0+1 )=1
2
Since Ψ 2=1 , Ψ is normalized.
QUESTION 4
a)

Normalized wave function for a Particle-In-A-Box

at n=2 and n=3
0.3

0.2

0.1
n=2
n=3
Ψ

0 (n=2)*(n=3)
0 10 20 30 40 50

-0.1

-0.2

-0.3

x(nm)

From the graph above n=2 and n=3 overlap at x =20nm, meaning that they are
orthogonal.

b)
 Wave function of a Particle-In-A-Box at n=5
0.3

0.2

0.1
Ψ

0
0 10 20 30 40 50

-0.1

-0.2
x(nm)

Probability density of Particle-In-A-Box at n=5

0.06

0.05

0.04

0.03
Ψ

0.02

0.01

0
0 10 20 30 40 50
x(nm)

c) Ψ ( n=2 )=0 at x =20 nm

Ψ ( n=3 )=0 at x=15 nm
Ψ ( n=2 ) ∙ Ψ ( n=3 ) at x=15 nm∧25 nm

Ψ 2 ( n=5 )=0 at x =40 nm

QUESTION 5
ϕ=N ¿+ λφ B)
2
ϕ 2=¿+λφ B ¿¿
∫ ϕ2 dτ=1
∫ ¿ ¿+ λφ B ¿¿ ¿ 2dτ =1
N 2∫ φ A +2 λ A λ B+λ 2 λ B2dτ =1
2

N 2 (1+ λ 2)=1

1
N=
√ 1+ λ2