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Generalized perturbational molecular orbital (PMO) theory

โœ Scribed by Dong-Kyun Seo; Garegin Papoian; Roald Hoffmann

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
230 KB
Volume
77
Category
Article
ISSN
0020-7608

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โœฆ Synopsis

The useful perturbation expressions for wave functions and energies

ลฝ

. 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.

๐Ÿ“œ SIMILAR VOLUMES

Generalized molecular orbital theory
Generalized molecular orbital theory
โœ Michael B. Hall ๐Ÿ“‚ Article ๐Ÿ“… 1979 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 428 KB

Iunited multi-confiiuratxon sdf-conszstent field (SiC SW) theory is presented, m \\*h& aJ.l the hx&iy occupred orbnats are associated uith ore Fork-like operator. rrhde the we&& occupied ones zre nssofiated \%ith .I second fock-i&e operrttor. Results for H-, and J&8 are presented ss successful tests