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Generalized perturbational molecular orbital (PMO) theory
Author(s) -
Seo DongKyun,
Papoian Garegin,
Hoffmann Roald
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(2000)77:1<408::aid-qua41>3.0.co;2-1
Subject(s) - degenerate energy levels , wave function , perturbation theory (quantum mechanics) , perturbation (astronomy) , chemistry , molecular orbital theory , molecular orbital , quantum mechanics , computational chemistry , mathematical physics , physics , molecule
The useful perturbation expressions for wave functions and energies that are needed in perturbational molecular orbital (PMO) theory are rederived and generalized in two aspects: First, degenerate systems now can be treated in a systematic manner, as in the case of nondegenerate systems. Second, the new expressions can cope with complex wave functions. Two examples of applications to degenerate systems are given to show the qualitative and quantitative utility of the new expressions. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 77: 408–420, 2000