Semi-empirical potential energy surfaces for the linear HXY (X, Y = F, Cl, Br, I) systems
β Scribed by I. Last
- Book ID
- 107941902
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 939 KB
- Volume
- 69
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
The H + HCI potential surfaces for both reaction LhJnnel.S are calculated by a modlied dlatormcs-m-molecules method mcludmg three-center molecular Integrals Usmg the same adjustable parameters as for the FH2 system, we obtam barner heights of 5.2 kcal/mole (abstractlon) and J 4.2 kcal/moIe (exchange
A method for constructing empirical potential surfaces is proposed which is based on the BSBL (bond-strength-bond-length) treatment originally developed to predict kinetic parameters for atom transfer reactions. Quasiclassical trajectory results for X + H+HX + H (X = F, Cl, Br, I) and the reverse re
## Abstract The modified semiβion pair model for fourβcenter reactions initially developed to treat the addition of hydrogen halides to olefins, including polar olefins, has been extensively applied to these systems. In addition, the restriction that the species added be a hydrogen halide has been