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An ab initio potential energy surface for the reaction between hydrogen fluoride and the hydride ion

✍ Scribed by R.D. Amos

Publisher: Elsevier Science
Year: 1979
Tongue: English
Weight: 354 KB
Volume: 61
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(79)87180-8

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✦ Synopsis

A colhear potcnti.d cncrgy surfxw far the re.wtion bctlsecn h> drogen fltrondc and the 11~ dridc ton is obtancd using MC SCF xxx~efuncxions. The form of the calculated surf&x in the entrance 2nd exit channels is compxcd to that obtained using muItipole expansions. The location of an avotdcd crossing on the surf~oe is dtscusscd.

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