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Ab initio RHF, CI, and MC SCF calculations on the vanadyl ion

✍ Scribed by Helge Johansen; Kiyoshi Tanaka

Publisher: Elsevier Science
Year: 1985
Tongue: English
Weight: 486 KB
Volume: 116
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(85)80145-7

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✦ Synopsis

The electroluc structure of the vanadyl 10" has been calculated m fields of monopoles and dipoles usmg RHF. CI pnd MC SCF methods. The MC SCF calculations use the complete active space formahsm The results show a strong pticipauon of the vanadium 3d orbllals m both o and * bondmg The 3d populauon is found 10 be between 23 ar.d 2 9 -much higher than the formal d' cbaractenzatron. The system becomes more zonk m the MC SCF d-ption, and there 1s a sigmfican~ mung of conligurallons. in wbch excltauons involvmg e to e* transitions are the most Important. The electromc s.Wuclures of some of the exclkd stiles have been calculated.

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