UNSPECIFIED. (1994) REACTION OF H2S WITH OH AND A STUDY OF THE HSO AND SOH ISOMERS - HIGH-LEVEL AB-INITIO CALCULATIONS. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 90 (20). pp. 3051-3059. ISSN 0956-5000

Abstract

The reaction between H2S and OH radicals has been studied using ab initio molecular orbital techniques. A modified version of G-2 theory (denoted G-2* theory) has been used to examine some possible competing reaction pathways. At this level, the reaction was found to proceed via a hydrogen-abstraction mechanism, with a weakly bound hydrogen-bonded adduct possibly being formed first. The reaction was found to have Delta H-298 = -117.4 kJ mol(-1) and conventional transition-state theory calculations using the ab initio data gave values of E(a,298) = 2.6 kJ mol(-1) and k(298) = 6.7 x 10(-13) cm(3) molecule(-1) s(-1). The Arrhenius plot between 200 and 500 K showed definite curvature, in agreement with some experiments. The isomers HSO and SOH have also been studied at the G-2* level, and values for Delta(f)H(298) of -21.9 +/- 2.6 and -7.7 +/- 2.6 kJ mol(-1), respectively, are proposed.

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