Globally accurate potential energy surface for the ground-state HCS(X2A′) and its use in reaction dynamics

A globally accurate many-body expansion potential energy surface is reported for HCS(X 2 A′) by fitting a wealth of accurate ab initio energies calculated at the multireference configuration interaction level using aug-cc-pV Q Z and aug-cc-pV5Z basis sets via extrapolation to the complete basis set...

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Bibliographic Details
Published in:Scientific reports 2016-11, Vol.6 (1), p.37734-37734, Article 37734
Main Authors: Song, Yu-Zhi, Zhang, Lu-Lu, Gao, Shou-Bao, Meng, Qing-Tian
Format: Article
Language:English
Subjects:
639/766/36/1122
639/766/94
Energy
Equilibrium
Humanities and Social Sciences
multidisciplinary
Science
Sulfur
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Summary:A globally accurate many-body expansion potential energy surface is reported for HCS(X 2 A′) by fitting a wealth of accurate ab initio energies calculated at the multireference configuration interaction level using aug-cc-pV Q Z and aug-cc-pV5Z basis sets via extrapolation to the complete basis set limit. The topographical features of the present potential energy surface are examined in detail and is in good agreement with the raw ab initio results, as well as other theoretical results available in literatures. By utilizing the potential energy surface of HCS(X 2 A′), the dynamic studies of the C( 3 P) + SH(X 2 Π) → H( 2 S) + CS(X 1 ∑ + ) reaction has been carried out using quasi-classical trajectory method.
ISSN:2045-2322
2045-2322
DOI:10.1038/srep37734