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A procedure of determining potential energy surfaces of triatomic molecules from inversion of spectroscopic data

✍ Scribed by Dai-Qian Xie; Guo-Sen Yan; An-Min Tian

Book ID
112060367
Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
278 KB
Volume
13
Category
Article
ISSN
0256-7660

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πŸ“œ SIMILAR VOLUMES

A fitting program for potential energy s
A fitting program for potential energy surfaces of bent triatomic molecules
✍ D.J. Searles; E.I. von Nagy-Felsobuki πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 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 PadΓ© approximants to discrete ab initio potential energy surfaces of non-linear triatomic molecules. The program employs standard least-squares fitt

Determination of potential energy surfac
Determination of potential energy surfaces of linear triatomics from vibration-rotation spectra: An inversion method applied to CO2
✍ Hubert Romanowski; Mark A. Ratner; R.B. Gerber πŸ“‚ Article πŸ“… 1988 πŸ› Elsevier Science 🌐 English βš– 821 KB

An inversion procedure for obtaining a local stretching/bending three-mode potential for the CO2 molecule is outlined, and a FORTRAN program for implementing this procedure is presented. The technique is a general one, and should be applicable to any small molecule for which adequate vibration/rotat