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    Physical Chem Lec 3

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    rupayandaripa
    The document summarizes the Schrödinger wave equation and its application to solving problems of a particle in a one-dimensional box. It introduces the time-dependent and time-independent Schrödinger equations. As an example, it then solves the problem of a particle confined in a 1D box through the following steps: [1] Writing the Hamiltonian and boundary conditions, [2] Obtaining the wavefunctions that satisfy the boundary conditions, [3] Deriving the expression for the energy levels of the particle. Homework is assigned to find the average position of the particle in the box.

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    Physical Chem Lec 3

    Uploaded by

    rupayandaripa
    12 views4 pages
    The document summarizes the Schrödinger wave equation and its application to solving problems of a particle in a one-dimensional box. It introduces the time-dependent and time-independent Schrödinger equations. As an example, it then solves the problem of a particle confined in a 1D box through the following steps: [1] Writing the Hamiltonian and boundary conditions, [2] Obtaining the wavefunctions that satisfy the boundary conditions, [3] Deriving the expression for the energy levels of the particle. Homework is assigned to find the average position of the particle in the box.

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    The document summarizes the Schrödinger wave equation and its application to solving problems of a particle in a one-dimensional box. It introduces the time-dependent and time-independent Schrödinger equations. As an example, it then solves the problem of a particle confined in a 1D box through the following steps: [1] Writing the Hamiltonian and boundary conditions, [2] Obtaining the wavefunctions that satisfy the boundary conditions, [3] Deriving the expression for the energy levels of the particle. Homework is assigned to find the average position of the particle in the box.

    Copyright:

    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Download as pdf or txt
    12 views4 pages

    Physical Chem Lec 3

    Uploaded by

    rupayandaripa
    The document summarizes the Schrödinger wave equation and its application to solving problems of a particle in a one-dimensional box. It introduces the time-dependent and time-independent Schrödinger equations. As an example, it then solves the problem of a particle confined in a 1D box through the following steps: [1] Writing the Hamiltonian and boundary conditions, [2] Obtaining the wavefunctions that satisfy the boundary conditions, [3] Deriving the expression for the energy levels of the particle. Homework is assigned to find the average position of the particle in the box.

    Copyright:

    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Download as pdf or txt
    of 4

    Indian Institute of Technology, Guwahati

    Guwahati, INDIA 781 039

    Department of Chemistry Date: 21 – 22 November 2022


    CH101
    Classes 3; Physical Chemistry

    Schrödinger Wave Equation

    Time –dependent Schrödinger Wave Equation

    Time – independent Schrödinger Wave Equation


    Ψ=EΨ
    Ψ is a function of spatial coordinates (x, y, z) or (r, θ, φ) for a particular energy state (E).
    is known as the Hamiltonian operator or simply Hamiltonian.
    = (Kinetic Energy + potential Energy) operators = +

    Typically, = = in three dimensions

    In one dimension, = =
    depends on the system and interaction involved.

    For Coulombic potential: = (between an electron and nucleus with charge Z)

    For Harmonic Oscillator potential: = ½ kX2

    1
    Solving Problems: Particle in a BOX. One-Dimensional Box. The particle is an
    electron and it does not have enough energy to climb the barrier, therefore remains
    confined to the box. What are the energy states that the particle can occupy?

    Hamiltonian, =
    V = V =
    Ψ=EΨ

    Or, =EΨ

    Or, = ;

    where

    V=0

    X=0 X=L

    Solutions: ; and
    However, is the most general solution.
    , however, can be rewritten as
    Boundary conditions:
    At x = 0; Ψ = 0 and at x = L; Ψ = 0.

    When x = 0 ; Ψ = 0; then =C=0


    Hence,
    However, at x = L; Ψ = 0; then
    This is possible only when kL = n; where n = 1, 2, 3, 4……
    Hence, ; the solution of the equation under the above boundary conditions.

    One can also write


    However, D is still unknown. How to find D?
    Since the particle must be inside the box, the total probability of finding the particle
    inside the box must be unity.

    2
    L
    Thus
     dx = 
    0

    Hence, ; complete solution.

    One can see the solution is expressed in terms of the dimension of the box (L), position
    (x) and quantum numbers (n=1, 2, 3, …).
    One can derive the expression for energy of the particle in the box from

    =EΨ

    With the wavefunction ;

    The expression for energy is

    ; where n is the quantum numbers, n = 1, 2, 3, 4,…..

    Home work:
    Find the average position of the particle in the one-dimensional box with the length L.
    Hint: Evaluate the following integral

    3
    Figure 1. Wavefunctions and probability densities of the first four states of particle
    in a one-dimensional box.

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