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Ab initio SCF and CI study of the electronic structure of chlorine difluoride cation and anion

✍ Scribed by A.B. Sannigrahi; S.D. Peyerimhoff

Publisher: Elsevier Science
Year: 1985
Tongue: English
Weight: 352 KB
Volume: 119
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(85)80044-0

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✦ Synopsis

Ab milio SCF and CI calculations usmg a double-zeta plus polarrwr~on bans SIX hdx,s been prrlormed on the chlorms difluoride cation (GIFT ) and the anion (CIF; ) to determine [heir ground-slate electrontc structure The ClF;l ran IF predfcwd lo have a suongly benr (G,) swucmre (bond angle -Leo) and the anion a symmelric hncar SI~UCIWC (Dzh) The ddtabaIic ionnation po~enuA and electron affinity of the chlorine dlfluorldc radical (CIF,) h a\ been cornpuked and the clccwonic structures or CfFZA, CIFz and CIF; compared

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