Analytical potential energy surfaces for the four-center elimination reaction of HCl from 1,1-dichloroethylene: Translational energy release from classical trajectory studies

Citation
Bw. Lee et al., Analytical potential energy surfaces for the four-center elimination reaction of HCl from 1,1-dichloroethylene: Translational energy release from classical trajectory studies, B KOR CHEM, 21(7), 2000, pp. 727-733
Citations number
16
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Chemistry
Journal title
BULLETIN OF THE KOREAN CHEMICAL SOCIETY
ISSN journal
0253-2964 → ACNP
Volume
21
Issue
7
Year of publication
2000
Pages
727 - 733
Database
ISI
SICI code
0253-2964(20000720)21:7<727:APESFT>2.0.ZU;2-Y
Abstract
Analytical potential energy surfaces have been constructed for the four-cen ter elimination of HCl from 1,1-dichloroethylene. The potential functions a re Morse-type functions which are modified by appropriate switching and att enuating functions with adjustable parameters. The parameters have been fou nd by fitting the calculated vibrational frequencies, reaction endothermici ty, equlibrium geometries of the reactant and products to those of experime nts and ab initio calculations. The translational energy release obtained f rom classical trajectory calculations on this surface is in good agreement with the experiment.