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Localization, equivalence and transferability of non-orthogonal localized molecular orbitals

✍ Scribed by Xiaoping Cao; Jiazhen Wang

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 456 KB
Volume: 146
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(88)85045-0

No coin nor oath required. For personal study only.

✦ Synopsis

By introducing the definition of the reciprocal basis vector, the unit operator can be established, allowing vectors and operators to be represented in matrix form, and the solution of equations can be reduced to a series of basis vector transformations. By using this method and discarding the constraint of orbital orthogonality, non-orthogonal localized molecular orbitals (NLMOs) with optimum localization, equivalence and transferability can be obtained through non-singular linear transformations of canonical molecular orbitals. Some theorems and examples are introduced to explain the equivalence and transferability of NLMOs.

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