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Constructing SALCs with Projection Operator

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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Janmendra
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76 views1 page

Constructing SALCs with Projection Operator

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.

Uploaded by

Janmendra
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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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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