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Dual-level direct dynamics study on the reactions of SH (SD) with F2

✍ Scribed by Li Wang; Jing-yao Liu; Ze-Sheng Li; Chia-chung Sun

Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
106 KB
Volume
37
Category
Article
ISSN
0538-8066

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✦ Synopsis

Abstract

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

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