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LCAO MO SCF calculations on ClO2F3

✍ Scribed by B.M. Rode; A. Engelbrecht

Publisher: Elsevier Science
Year: 1972
Tongue: English
Weight: 154 KB
Volume: 16
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(72)80448-2

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✦ Synopsis

Semi-cmpiriwl SCF calculntions fCNDO/7-) of the trigonnl-bipyramidal molecule ClOzF3 proved the Czv cont$,uration to hnvc the highest strtbilizntion, in accord wiih empirical rules, and with an interpretation of the IR sFecrntm of :1 wry recent first preparation of th!; compound. 1. lritroduction Quantum chemical treatment of the mo!ecule CtOzF3 appeared of interest in view of the possible csistcnce of several configurations of thir trigonal-&pyramidal molecule. MO cakulations should lead to ~nfornlation about the relative! stabifity of the various configurations and facilitate general conclusions in regard to similar problems. An analogous compound of iodine, IO,F,, has Lzecn prcpszed recently [i] , but B detinite determina-

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