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Dual‐level direct dynamics study on the reactions of SH (SD) with F 2
Author(s) -
Wang Li,
Liu Jingyao,
Li ZeSheng,
Sun Chiachung
Publication year - 2005
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.20124
Subject(s) - chemistry , isodesmic reaction , thermodynamics , atmospheric temperature range , kinetic energy , computational chemistry , range (aeronautics) , dynamics (music) , standard enthalpy of formation , quantum mechanics , physics , materials science , composite material , acoustics
The dual‐level direct dynamics study is carried out in the reactions of SH (SD) + F 2 , and enthalpies of formation for the species FSH (FSD) are evaluated using isodesmic reactions. Furthermore, the dynamics calculations are performed using the variational transition‐state theory (VTST) with interpolated single‐point energies (ISPE) method at the approximate QCISD(T)/6‐311++G(3df, 2pd)//MPW1K/6‐311G(d, p) level. Over the temperature range of 200–2000 K, theoretical rate constants evaluated using canonical variational transition state theory (CVT) are in good agreement with the available experimental values. The kinetic isotope effects for the title reactions are not obvious. © 2005 Wiley Periodicals, Inc. Int J Chem Kinet 37: 710–716, 2005