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Title: On the reaction mechanism of some sulphur containing molecules: A theoretical study
Authors: De, B R
Maity, M
Mahato, S
Saw, K
Issue Date: Jul-2003
Publisher: NISCAIR-CSIR, India
Abstract: Quantum mechanical study of gas phase reactions of hydrogen sulphide with chlorine and sulphur dioxide and sulphur monochloride with chlorine has been carried out by AM1 method with complete geometry optimization of the species. After construction of the potential energy surfaces, the energetically favourable reaction paths have been characterised. In all the three reactions it is found that the gas phase reaction proceeds through closed structure intermediate. The results are in agreement with experiment.
Page(s): 1622-1626
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.42A(07) [July 2003]

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