✦ LIBER ✦

A spline-fitted potential surface for bent triatomic molecules

✍ Scribed by Stephen K. Gray; James S. Wright; Xavier Chapuisat

Publisher: Elsevier Science
Year: 1977
Tongue: English
Weight: 294 KB
Volume: 48
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(77)80238-8

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✦ Synopsis

The rotated-Morse curve cubic spliie method developed previously is extended to bent triatomic molecules by usinS 25 cubic splmes. The Yates-Lester potential for bent Hs is shown to be accurately fitted over the entire raqe of the three internal coordinates, with a standard deviation of less than 1 kcal mol-' . The spline method compares favorably in computational speed with the analytical potentiaL

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