Quantum statistical and wave packet studies of insertion reactions of S(1D) with H2, HD, and D2

Shi Ying Lin; Hua Guo

doi:10.1063/1.1851500

Quantum statistical and wave packet studies of insertion reactions of S(1D) with H2, HD, and D2

J Chem Phys. 2005 Feb 15;122(7):074304. doi: 10.1063/1.1851500.

Authors

Shi Ying Lin¹, Hua Guo

Affiliation

¹ Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131, USA.

PMID: 15743229
DOI: 10.1063/1.1851500

Abstract

A thorough theoretical investigation of the reactions between S(1D) and various hydrogen isotopomers (H2, D2, and HD) has been carried out using a recent ab initio potential energy surface. State-resolved integral and differential cross sections, thermal rate constants, and their dependence on energy or temperature were obtained from quantum mechanical capture probabilities within a statistical model. For comparison, the J=0 reaction probabilities were also computed using an exact wave packet method. The statistical results are in excellent agreement with available exact differential and integral cross sections. The comparison with experimental results shows that the agreement is reasonably good in general, but some significant differences exist, particularly for the SD/SH branching ratio in the S(1D)+HD reaction.