✦ LIBER ✦

A Theoretical study of the structure and inversion barrier of PLi3

✍ Scribed by Dennis S. Marynick

Publisher: Elsevier Science
Year: 1980
Tongue: English
Weight: 251 KB
Volume: 75
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(80)80575-6

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✦ Synopsis

The structure and inversIon bamer of PL13 has been studied using ab uutlo SCI-CI calculations The Inversion potential is very flat, showmg a mirumum at a bond angle of = 102" and a bamer of =2 2 kcal/mole. The effects of basis set on the calculated bamer are dscussed. * Ref. [l] includes references to previous inversion bamer calculations on hydrides. For a recent review of rotation and inversion bamers, see ref. [ 21.

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