A triangular plot of triatomlc potential energy surfaces is suggested in which the hidden coordinate -the perimeter of the molecule or the sum of squares of the three bond distances -is allowed to relax in order to give the lowest potential energy. This graphIcal representation preserves the full pe
A useful mapping of triatomic potential energy surfaces
โ Scribed by Aron Kuppermann
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 237 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
We present in this paper a mapping of t&tic ttnee-dimmsiond Born-Oppenheimer potential enera 'surfaces Y for ivhich'all arrangement ckumels are r-presented evenhandedI)-. This representation is very USefUl for viwalizing the geometical and dynamical properties of such surfaces..
๐ SIMILAR VOLUMES
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 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.
The Wall-Porter method of rotating a hlorse function to construct poiential energy surfaces for colLnez~ atom-diatom chemical reactions is modified by using a numerical spline interpolation technique. This procedure is shown to have BP-at fk.uibility in giving a potential surface desired characteris
Obtaining useful representations of molecular conformation spaces and visualizing the associated potential energy surfaces is a complex task, mainly due to the high dimensionality of these spaces. Principal component ลฝ . analysis PCA , which projects multidimensional data on low-dimensional subspace
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