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Ab initio calculation of the inversion barrier in ammonia

✍ Scribed by A. Pipano; R.R. Gilman; C.F. Bender; I. Shavitt

Publisher: Elsevier Science
Year: 1970
Tongue: English
Weight: 187 KB
Volume: 4
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(70)87070-1

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✦ Synopsis

configuration interaction calculation of the inversion barrier in ammonia. using an edended Slater-type basis set and including all singly and doubly excited configurations relative to the SCF confif;liration, indicates that as much as half the barrier may be due to correlation effects.

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