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    Name: Wandya Daniel, 218057822 Quantum Chemistry (QCM701s) Theoretical Exercise 2

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    Daniel Ngenokesho Wandya
    This document contains the solutions to 5 questions regarding quantum chemistry. Question 1 involves commutation relations for operators A and B and shows that [A,B]=-[B,A] and derives expressions for [A^2,B] and [A,BC]. Question 2 solves for the normalization constant A of a wavefunction ψ(φ)=A cos(φ). Question 3 shows that the wavefunction Ψ=1/√2(φA + φB) is normalized by calculating the integral ∫ΨAΨBdτ. Question 4 graphs the normalized wavefunctions for the particle in a box model at different energy levels n and examines their orthogonality

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    Name: Wandya Daniel, 218057822 Quantum Chemistry (QCM701s) Theoretical Exercise 2

    Uploaded by

    Daniel Ngenokesho Wandya
    40 views5 pages
    This document contains the solutions to 5 questions regarding quantum chemistry. Question 1 involves commutation relations for operators A and B and shows that [A,B]=-[B,A] and derives expressions for [A^2,B] and [A,BC]. Question 2 solves for the normalization constant A of a wavefunction ψ(φ)=A cos(φ). Question 3 shows that the wavefunction Ψ=1/√2(φA + φB) is normalized by calculating the integral ∫ΨAΨBdτ. Question 4 graphs the normalized wavefunctions for the particle in a box model at different energy levels n and examines their orthogonality

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    Theoretical Exercise 2

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    This document contains the solutions to 5 questions regarding quantum chemistry. Question 1 involves commutation relations for operators A and B and shows that [A,B]=-[B,A] and derives expressions for [A^2,B] and [A,BC]. Question 2 solves for the normalization constant A of a wavefunction ψ(φ)=A cos(φ). Question 3 shows that the wavefunction Ψ=1/√2(φA + φB) is normalized by calculating the integral ∫ΨAΨBdτ. Question 4 graphs the normalized wavefunctions for the particle in a box model at different energy levels n and examines their orthogonality

    Copyright:

    © All Rights Reserved
    Download as DOCX, PDF, TXT or read online from Scribd
    Download as docx, pdf, or txt
    40 views5 pages

    Name: Wandya Daniel, 218057822 Quantum Chemistry (QCM701s) Theoretical Exercise 2

    Uploaded by

    Daniel Ngenokesho Wandya
    This document contains the solutions to 5 questions regarding quantum chemistry. Question 1 involves commutation relations for operators A and B and shows that [A,B]=-[B,A] and derives expressions for [A^2,B] and [A,BC]. Question 2 solves for the normalization constant A of a wavefunction ψ(φ)=A cos(φ). Question 3 shows that the wavefunction Ψ=1/√2(φA + φB) is normalized by calculating the integral ∫ΨAΨBdτ. Question 4 graphs the normalized wavefunctions for the particle in a box model at different energy levels n and examines their orthogonality

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    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

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