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  • Use Projection Operator To Construct Salcs

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    Janmendra
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    The document discusses using projection operators and symmetry-adapted linear combinations (SALCs) to construct molecular orbitals. It provides two methods for deriving the third molecular orbital: applying a C3 operation to convert the second wavefunction into a nonequivalent one, then taking a linear combination of the new and original wavefunctions; or using a formula to construct a non-normalized SALC from a basis set based on the great orthogonality theorem.

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    THFIGKHKLHKLJLKJ BBVBBMNNMNMN N NB NMB NB

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    hI HALLOW

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    The document discusses using projection operators and symmetry-adapted linear combinations (SALCs) to construct molecular orbitals. It provides two methods for deriving the third molecular orbital: applying a C3 operation to convert the second wavefunction into a nonequivalent one, then taking a linear combination of the new and original wavefunctions; or using a formula to construct a non-normalized SALC from a basis set based on the great orthogonality theorem.

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    11 views1 page

    Use Projection Operator To Construct Salcs

    Uploaded by

    Janmendra
    The document discusses using projection operators and symmetry-adapted linear combinations (SALCs) to construct molecular orbitals. It provides two methods for deriving the third molecular orbital: applying a C3 operation to convert the second wavefunction into a nonequivalent one, then taking a linear combination of the new and original wavefunctions; or using a formula to construct a non-normalized SALC from a basis set based on the great orthogonality theorem.

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    © All Rights Reserved
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    Use Projection operator to

    construct SALCs
    Definition:
    for j-th ir. rep. of the point group. This
    equation was
    derived from the great orthogonality
    theorem.
    A non-normalized SALC can be
    constructed from
    bases set by the formula:
    Another way to derive the third MO:
    1. Find an operation to covert the second
    wavefunction into an
    nonequivalent one (not +/- of the original one).
    A C3 operation
    works well. Then we have
    2. A linear combination of this new one and the
    original one gives
    rise to

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