Density Function Theory Studies on Reaction of HCS with OH

Chemical Research in Chinese Universities ›› 2003, Vol. 19 ›› Issue (3): 362-365.

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Density Function Theory Studies on Reaction of HCS with OH

PEI Ke-Mei, LI Yi-Min, LI Hai-Yang

Laboratory of Environment Spectroscopy, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, P. R. China

Received:2002-10-15 Online:2003-08-24 Published:2011-08-06
Supported by:
Supported by the National Natural Science Foundation of China(No.20073042).

Abstract

Abstract: The exothermic reaction of HCS with OH on the single-state potential energy surface was explored by means of Density Function Theory(DFT). The equilibrium structural parameters, the harmonic vibrational frequencies, the total energies and the zero point energies(ZPE) of all the species in the reaction were computed. Six intermediates and seven transition states were located, three exothermic channels were found. The frequency analysis and the Intrinsic Reaction Coordinate(IRC) calculation confirm that the transitions are truthful. The results indicate that there are three exothermic channels and their corresponding products are: P1(H₂O+CS), P2(H₂S+CO), P3(OCS+H₂), and P1 has a larger branch ratio.

Key words: B3LYP theory, Reaction mechanism, Intermediate, Transition state

PEI Ke-Mei, LI Yi-Min, LI Hai-Yang. Density Function Theory Studies on Reaction of HCS with OH[J]. Chemical Research in Chinese Universities, 2003, 19(3): 362-365.

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Density Function Theory Studies on Reaction of HCS with OH

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