✦ LIBER ✦

A theoretical study of the inversion barrier in NF3+

✍ Scribed by Larry A. Curtiss

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 452 KB
Volume: 136
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)80519-5

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✦ Synopsis

The barrier to inversion in NF$ has been studied using ab initio molecular-orbital theory including geometry optimization at the correlation energy level. The barrier is predicted to be 12.6 kcal mol-'. Comparison is made to previous theoretical and experimental results.

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