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Potential energy surface intersections for triatomic molecules

โœ Scribed by S. Carter; I.M. Mills; R.N. Dixon

Book ID
107802238
Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
828 KB
Volume
106
Category
Article
ISSN
0022-2852

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๐Ÿ“œ SIMILAR VOLUMES

Potential energy surfaces for stable tri
Potential energy surfaces for stable triatomic molecules using an algebraic Hamiltonian
โœ I. Benjamin; R.D. Levine ๐Ÿ“‚ Article ๐Ÿ“… 1985 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 631 KB

A coordinate representation for a polenlial energy surface is derived usmg the semiclassical hmil of the algebrax Hamihonian This provides a direct route rrom the observed ovenone spectrum IO a potential. The limilalions of this potenual are noted. Applicallons lo HCN. H,O. SO2 and 0, are reported.

A fitting program for potential energy s
A fitting program for potential energy surfaces of bent triatomic molecules
โœ D.J. Searles; E.I. von Nagy-Felsobuki ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 534 KB

A program has been developed in order to fit analytical power series expansions (Dunham, Simon-Parr-Finlan, Ogilvie and their exponential variants) and Padรฉ approximants to discrete ab initio potential energy surfaces of non-linear triatomic molecules. The program employs standard least-squares fitt

A spline-fitted potential surface for be
A spline-fitted potential surface for bent triatomic molecules
โœ Stephen K. Gray; James S. Wright; Xavier Chapuisat ๐Ÿ“‚ Article ๐Ÿ“… 1977 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 294 KB

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