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Kinetic isotope effects for the H2 + C2H ↔ C2H2 + H reaction based on the ab initio calculations and a global potential energy surface

✍ Scribed by Liping Ju; Dongsheng Wang

Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
184 KB
Volume
42
Category
Article
ISSN
0538-8066

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✦ Synopsis

Abstract

In the present paper, kinetic isotope effects of the title reaction are studied with canonical variational transition state theory on the modified Wang Bowman (MWB) potential energy surface (PES) (Chem Phys Lett 2005, 409, 249) and the ab initio calculations at the quadratic configuration interaction (QCISD (T, full))/aug‐cc‐pVTZ//QCISD (full)/cc‐pVTZ level. The calculated rate constants for the isotopic variants of this title reaction on the MWB PES have good agreement with those of the present ab initio calculations over the temperature range of 20–5000 K for the forward reactions and 800–5000 K for the reverse reactions, respectively. In particular, the forward rate constants for the title reaction and its isotopically substituted reactions have negative temperature dependences at about 40 K. Rate expressions are presented for all the studied reactions. © 2010 Wiley Periodicals, Inc. Int J Chem Kinet 42: 289–298, 2010

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