Ab initio study of reactions between halogen atoms and various fuel molecules by Gaussian-2 theory

Citation
S. Kondo et al., Ab initio study of reactions between halogen atoms and various fuel molecules by Gaussian-2 theory, J HAZARD M, 79(1-2), 2000, pp. 77-86
Citations number
15
Categorie Soggetti
Environmental Engineering & Energy
Journal title
JOURNAL OF HAZARDOUS MATERIALS
ISSN journal
03043894 → ACNP
Volume
79
Issue
1-2
Year of publication
2000
Pages
77 - 86
Database
ISI
SICI code
0304-3894(200012)79:1-2<77:AISORB>2.0.ZU;2-#
Abstract
Ab initio calculations by using Gaussian-2 theory have been carried out for the reactions between halogen atoms and various fuel molecules, i.e. fluor ine, chlorine, and bromine atoms vs. hydrogen, methane, ethane, ethylene, a cetylene, ammonia, silane, dichlorosilane and phosphine. The activation ene rgy for the reaction between a halogen atom and a fuel molecule seems to in dicate whether the reaction between the fuel gas and the corresponding halo gen gas occurs spontaneously when they are brought into contact to each oth er at room temperature. (C) 2000 Elsevier Science B.V. All rights reserved.