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    Quantum Chemical Calculation: The Potential Energy Curve and The Orbitals of H

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    Trong Duong
    1) The author analyzed the potential energy curves of the H2+ molecule in its ground state and first excited state as the H-H distance changes. For the ground state, the energy decreases then increases as distance decreases, showing an energy minimum. For the excited state, the energy always increases as distance decreases. 2) The shapes of the orbitals were observed to change as the H-H distance changes. Different orbitals have characteristic shapes depending on their symmetry. 3) In conclusion, the potential energy curves show the relationship between energy and internuclear distance for different electronic states of H2+. The orbital shapes provide insight into the molecular orbitals of H2+ at different distances.

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    Quantum Chemical Calculation: The Potential Energy Curve and The Orbitals of H

    Uploaded by

    Trong Duong
    132 views7 pages
    1) The author analyzed the potential energy curves of the H2+ molecule in its ground state and first excited state as the H-H distance changes. For the ground state, the energy decreases then increases as distance decreases, showing an energy minimum. For the excited state, the energy always increases as distance decreases. 2) The shapes of the orbitals were observed to change as the H-H distance changes. Different orbitals have characteristic shapes depending on their symmetry. 3) In conclusion, the potential energy curves show the relationship between energy and internuclear distance for different electronic states of H2+. The orbital shapes provide insight into the molecular orbitals of H2+ at different distances.

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    Lab report

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    Chemistry Report 3

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    1) The author analyzed the potential energy curves of the H2+ molecule in its ground state and first excited state as the H-H distance changes. For the ground state, the energy decreases then increases as distance decreases, showing an energy minimum. For the excited state, the energy always increases as distance decreases. 2) The shapes of the orbitals were observed to change as the H-H distance changes. Different orbitals have characteristic shapes depending on their symmetry. 3) In conclusion, the potential energy curves show the relationship between energy and internuclear distance for different electronic states of H2+. The orbital shapes provide insight into the molecular orbitals of H2+ at different distances.

    Copyright:

    © All Rights Reserved
    Download as DOCX, PDF, TXT or read online from Scribd
    Download as docx, pdf, or txt
    132 views7 pages

    Quantum Chemical Calculation: The Potential Energy Curve and The Orbitals of H

    Uploaded by

    Trong Duong
    1) The author analyzed the potential energy curves of the H2+ molecule in its ground state and first excited state as the H-H distance changes. For the ground state, the energy decreases then increases as distance decreases, showing an energy minimum. For the excited state, the energy always increases as distance decreases. 2) The shapes of the orbitals were observed to change as the H-H distance changes. Different orbitals have characteristic shapes depending on their symmetry. 3) In conclusion, the potential energy curves show the relationship between energy and internuclear distance for different electronic states of H2+. The orbital shapes provide insight into the molecular orbitals of H2+ at different distances.

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    © All Rights Reserved
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    Download as docx, pdf, or txt
    of 7

    Name: Le Viet Anh

    Student ID: 20170763

    Group: 11

    Quantum Chemical calculation:


    The Potential Energy Curve and the Orbitals of H2+
    A. Results
    1. (Analysis 1) ) Effective potential energy curve of the H2+ molecule
    (ground state).

    a. Table

    H-H Distance Total energy Relative energy Relative energy


    (Å) (Hartree) (Hartree) (eV)

    0.5 -0.401968 0.087095 2.37


    0.7 -0.551314 -0.062251 -1.69
    0.9 -0.592200 -0.1031374 -2.8
    1.0 -0.595799 -0.106736 -2.9
    1.3 -0.589971 -0.100908 -2.75
    1.6 -0.570644 -0.081581 -2.22
    1.9 -0.552462 -0.063399 -1.73
    2.5 -0.523992 -0.034929 -0.95
    2.8 -0.513878 -0.024815 -0.68
    3.9 -0.495769 -0.006706 -0.18
    Infinity -0.489063 ------- -------

    b. The potential energy curve of a H2+ molecule (ground state)


    3

    1
    Energy (eV)

    0
    0 0.5 1 1.5 2 2.5 3 3.5 4 4.5

    -1

    -2

    -3

    -4
    H-H Distance (Bohr)

    2. (Analysis 2) Effective potential energy curve of the H2+ molecule (First


    excited state).

    a. Table
    H-H Distance Total energy Relative energy Relative energy
    (Å) (Hartree) (Hartree) (eV)

    0.5 0.5130554978 1.0021184978 27.27


    0.7 0.1596554984 0.6487184984 17.65
    0.9 -0.048427279 0.440635721 12.0
    1.0 -0.1207947511 0.3682682489 10.0
    1.3 -0.2761745778 0.2128884222 5.8
    1.6 -0.3615782194 0.1274847806 3.5
    1.9 -0.4150066585 0.0740563415 2.0
    2.5 -0.4659201004 0.0231428996 0.63
    2.8 -0.4770941254 0.0119688746 0.33
    3.9 -0.4906115259 -0.0015485259 -0.04
    Infinity -0.489063 ------- -------
    b. The potential energy curve of a H2+ molecule (first excited state).

    30

    25

    20

    15

    10
    Energy (eV)

    0
    0 0.5 1 1.5 2 2.5 3 3.5 4 4.5
    -5

    -10

    -15

    -20
    H-H Distance (Bohr)

    3. (Analysis 3) Orbital shape observation.


    a. Observe the change of the orbital shapes (the ground state and the first
    exited state) as the H-H distance changes

    H-H 1σg 1σu*


    distance
    (Å)

    1.0
    3.9

    b. Visualize Scf.orbitals.s0.indXX.cube (distance = 1.0 Å )files with


    VESTA.

    1σg 1σu*

    2σg 2σu*
    1πu 3σg

    1πg*

    B. Discussion and Conclusion.


    1. Effective potential energy curve of the H2+ molecule (ground state).
    - When the distance H-H is too large and increases to the infinity, there
    is no reaction at all between the two hydrogen atoms.
    - As the distance H-H decreases, the potential energy becomes more
    negative because of the attraction between the 2 atoms. The nuclei of
    one H atom will attract the electron of the others.
    - However, when distance H-H is small enough, the repulsion between
    the nuclei of 2 atoms appears and it makes the potential energy
    becomes positive.
    - At the most negative point of the curve, the 2 hydrogen atoms are at
    the equilibrium which means that the attraction force is equal to the
    repulsion force. The distance H-H at this point is called the bond
    length and the magnitude of this potential energy is called bond
    dissociation energy.
    2. Effective potential energy curve of the H2+ molecule (First excited
    state).
    - Unlike the effective potential energy of the H2+ molecule, the potential
    energy curve of the H2+ molecule (First excited state) always increases
    as the distance decrease. This was because when electron is in higher
    energy states, the change in potential energy only relies on the change
    of distance. Therefore, as the distance H-H increases, the potential
    energy decreases.
    3. The shape of the orbital
    - Base on the picture, the symbol in the name of the orbital shape can
    be understood as:
    o The integer is the number that defines the level of energy of the
    wave function.
    o About the σ and π symbols:
     When two nuclei lie on z axis, we define the symbol σ for
    this.
     When two nuclei do not lie on the z axis, we define the
    symbol σ for this.
    o About the g and u symbol:
     If we choose 2 points at A(x, y, z) and B(-x, -y, -z).
     If A and B have the same characters the we assign symbol
    g
     If A and B have the opposite characters the we assign
    symbol u
    o Along the y axis:
     If 2 parts of the orbital shape are symmetric, then we assign
    no symbol
     If 2 parts of the orbital shape are not symmetric, then we
    assign symbol *
    C. References
    - Principle of Modern Chemistry (7th edition)
    - Wikipedia

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