A new H3 potential energy surface and its implications for chemical reaction

Autor:	Albert C. Yates, William A. Lester
Rok vydání:	1974
Předmět:	Surface (mathematics) Hypersurface Energy profile Classical mechanics Chemistry Potential energy surface Ab initio Potential energy hypersurface General Physics and Astronomy Physical and Theoretical Chemistry Molecular physics Chemical reaction Trajectory (fluid mechanics)
Zdroj:	Chemical Physics Letters. 24:305-309
ISSN:	0009-2614
Popis:	A new H 3 potential energy hypersurface for arbitrary nuclear arrangements is generated from Liu's very accurate (≈0.3 kcal/mole error) collinear ab initio calculation and compared with other general geometry surfaces. Preliminary classical trajectory calculations on the new hypersurface are presented and compared with results on the Porter-Karplus surface.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::43a08b9905908325cf945c74baca9af6 https://doi.org/10.1016/0009-2614(74)85265-6 Zobrazit plný text záznamu