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A discussion of the Xα statistical exchange approach for atoms and molecules

✍ Scribed by S.J. Niemczyk; C.F. Melius

Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
499 KB
Volume
46
Category
Article
ISSN
0009-2614

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✦ Synopsis

The Xn stntistxal cxchang:e approxh has been ~pphcd to Ilc*, H, 11; and Hz. The results indicate that. withm the Xa method, Cl) neither lhc occupied nor the unoccuplcd (virtuA) orbit& expcrrence a potcntiai due to the remaining (N-1) electrons; (2) the non-spin-polarilcd Xa method is not approprlatc for open-shell systems; and (3) moIeculcs do not ncccssarily dlssociatc to the correct scparatcd atom hmlt. A compatson 15 made between thcsc XCI results and the corresponding Hartrcc-kock results.

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