Ab initio calculations and thermochemical analysis on Cl atom abstractions of chlorine from chlorocarbons and the reverse alkyl abstractions: Cl2+R·↔Cl·+RCl
Document Type
Article
Publication Date
9-1-2000
Abstract
The thermodynamic properties for reactants, adducts, transition states, and products in reactions of CH3 and C2H5 with Cl2 are calculated using CBSQ/MP2/6-311 G (d,p). Molecular structures and vibration frequencies are determined at the MP2/6-311 G(d,p), with single-point calculations for energy at QCISD (T)/6-311+G(d,p), MP4(SDQ)/CbsB4, and MP2/CBSB3 levels of calculation with scaled vibration frequencies. Contributions of rotational frequencies for the thermodynamic properties are evaluated for C1 and C2 chlorocarbon molecules and radicals.
Identifier
0034272893 (Scopus)
Publication Title
International Journal of Chemical Kinetics
External Full Text Location
https://doi.org/10.1002/1097-4601(2000)32:9<548::AID-KIN5>3.0.CO;2-P
ISSN
05388066
First Page
548
Last Page
565
Issue
9
Volume
32
Recommended Citation
Lee, Jongwoo; Bozzelli, Joseph W.; and Sawerysyn, J. P., "Ab initio calculations and thermochemical analysis on Cl atom abstractions of chlorine from chlorocarbons and the reverse alkyl abstractions: Cl2+R·↔Cl·+RCl" (2000). Faculty Publications. 15558.
https://digitalcommons.njit.edu/fac_pubs/15558
