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    09 Particle in 1-D Box PDF

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    Sigit Priatmoko
    1. The document discusses the particle in a 1-dimensional box model applied to π electrons in conjugated molecules. 2. In this model, π electrons are confined to a box of length defined by the carbon-carbon bond distances, with allowed energy levels calculated from the Schrodinger equation. 3. The model is used to calculate excitation energies for π → π* transitions in conjugated molecules, which approximate but do not exactly match experimental values due to assumptions made in the simple model.

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    09 Particle in 1-D Box PDF

    Uploaded by

    Sigit Priatmoko
    173 views4 pages
    1. The document discusses the particle in a 1-dimensional box model applied to π electrons in conjugated molecules. 2. In this model, π electrons are confined to a box of length defined by the carbon-carbon bond distances, with allowed energy levels calculated from the Schrodinger equation. 3. The model is used to calculate excitation energies for π → π* transitions in conjugated molecules, which approximate but do not exactly match experimental values due to assumptions made in the simple model.

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    1. The document discusses the particle in a 1-dimensional box model applied to π electrons in conjugated molecules. 2. In this model, π electrons are confined to a box of length defined by the carbon-carbon bond distances, with allowed energy levels calculated from the Schrodinger equation. 3. The model is used to calculate excitation energies for π → π* transitions in conjugated molecules, which approximate but do not exactly match experimental values due to assumptions made in the simple model.

    Copyright:

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

    09 Particle in 1-D Box PDF

    Uploaded by

    Sigit Priatmoko
    1. The document discusses the particle in a 1-dimensional box model applied to π electrons in conjugated molecules. 2. In this model, π electrons are confined to a box of length defined by the carbon-carbon bond distances, with allowed energy levels calculated from the Schrodinger equation. 3. The model is used to calculate excitation energies for π → π* transitions in conjugated molecules, which approximate but do not exactly match experimental values due to assumptions made in the simple model.

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    You are on page 1of 4

    Application of Quantum Theory

    1- Particle in 1-D box.

    The particle is free to move inside the box

    Consider the ethylene molecule as an example of the free particle move


    in 1-D box, in which the two electrons, only, are free to move, while the
    electrons are frozen in bonds with atoms. The length of the box is twice
    the C=C bond length.
    V=0

    V=0
    H H

    H
    H

    x=0 x=L
    L = 2*1.4 =2.8 A
    1- Schrodinger Equation is

    ( )

    2- Using V=0

    3- The solution of the 2nd order ordinary differential equation is


    ( ) ( )
    4- For particle in box =0 at x =0 and =0 at x =L (boundary condition)
    ( ) ( )

    ( )
    5- The last equation are mitts only if the argument of sin function is an
    integer multiplier of (0, 180, 360 )

    ( )

    6- Note that

    7- The energies, wave functions and the probability densities are

    Energy Level
    Diagram
    15

    E 2

    10

    0
    0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
    8- Comments
    a. The energy increase as the quantum number increase
    b. The energy separation between energy levels increase as the
    quantum number increase
    c. The energy and the energy separation increases as the size of the
    box decreases
    d. 2 < when have small values while 2 = when has the
    maximum value. (why)
    e. Node = the point where wave function passes through zero, or the
    position where probability of finding particle = 0 (No. of nodes =
    n-1)
    f. The probability of finding the particle between two points x 1 and
    x2 are different when n have small values, while as n increases (n
    >100) these 2 probabilities become the same. Generally the
    probability density become uniform as n increase, that is to say
    quantum mechanics results and classical mechanics results tend to
    agree in the limit of the large quantum numbers

    9- The particle in a box model can be applied to electrons moving freely


    ( electrons) in a molecule
    a. For example butadiene has an absorption band at 217 nm for the
    1st * transition. As a simple approximation, consider
    butadiene as being a 1-D box of length 4*1.4 = 5.6 . and
    consider the 4 electrons to occupy the levels calculated using
    the particle in box model H2C C C CH2 LUMO
    H H
    b. The calculated excitation energy is
    E3

    HOMO

    E2
    HOMO : Highest Occupied Molecular Orbital
    LUMO : Lowest Unoccupied Molecular Orbital
    E1
    E=ELUMO EHOMO

    ( )

    h (Plank Constant)= 6.626 x 10-34 JS, m (mass of electron)=9 x 10-31 Kg,


    L (length of bonds = no. of carbons *1.4 , 1 =1 x10-10 m
    c (speed of light)=3 x 108 m/S , 1 m = 109 nm
    What are the causes of difference between Experimental value (217 nm) and
    calculated value (204 nm)
    That is due to the approximations done
    1. Box length C=C equal C-C =1.4
    2. Assume it linear

    Calculate (nm) for the 1st * transition for the following compounds

    Compound Ethylene Butadiene Hexatriene Octatetraene -carotene


    No. of C's 2 4 6 8 22
    Exp. 162 217 274 304 425
    Calculated

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