Polyatomic molecular potential energy surfaces by interpolation in local internal coordinates

Autor:	Meredith J. T. Jordan, Michael A. Collins, Keiran C. Thompson
Rok vydání:	1998
Předmět:	Surface (mathematics) Chemistry Polyatomic ion Ab initio General Physics and Astronomy Potential energy symbols.namesake Energy profile Classical mechanics Potential energy surface Taylor series symbols Physics::Chemical Physics Physical and Theoretical Chemistry Interpolation
Zdroj:	The Journal of Chemical Physics. 108:8302-8316
ISSN:	1089-7690 0021-9606
Popis:	We present a method for expressing a potential energy surface (PES) for polyatomic molecules as an interpolation of local Taylor expansions in internal coordinates. This approach extends and replaces an earlier method which was only directly applicable to molecules of no more than four atoms. In general, the local Taylor expansions are derived from ab initio quantum calculations. Here, the methodology is evaluated by comparison with an analytic surface for the reactions H+CH4⇌H2+CH3. Approximately 1000–1300 data points are required for an accurate 12-dimensional surface which describes both forward and backward reactions, at the energy studied.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::b19172ea2564d6e91e025d357db7f452 https://doi.org/10.1063/1.476259 Zobrazit plný text záznamu