Definition ofcharacter orders for nonorthoconal ao bases

The character orders of fragments introduced by Polansky are interpreted as normalized occupation numbers derived from a population analysis in the MO basis of the fragments. For nonorthogonal AO bases, two definitions of character order r. are proposed, based on a Mulliken population analysis, and...

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Bibliographic Details
Published in:Chemical physics letters 1977-03, Vol.46 (3), p.509-512
Main Authors: Döring, U., Mark, F.
Format: Article
Language:English
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Summary:The character orders of fragments introduced by Polansky are interpreted as normalized occupation numbers derived from a population analysis in the MO basis of the fragments. For nonorthogonal AO bases, two definitions of character order r. are proposed, based on a Mulliken population analysis, and based on a projection-density populition. analysis, is shown to be related to generalized Wiberg bond indices.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(77)80641-6