期刊
MOLECULAR PHYSICS
卷 116, 期 1, 页码 129-141出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2017.1369597
关键词
Potential energy surface; molecular dynamics; classical trajectories
资金
- China Postdoctoral Science Foundation [2014M561957]
- National Natural Science Foundation of China [11304185]
- Natural Science Foundation of Shandong Province [ZR2014AM022]
- Shandong Province Higher Educational Science and Technology Program [J15LJ03]
- Post-Doctoral Innovation Project of Shandong Province [201402013]
A novel global potential energy surface for H2S+(X(4)A) based on accurate ab initio calculations is presented. Energies are calculated at the multi-reference configuration interaction level with Davidson correction using aug-cc-pVQZ basis set plus core-polarisation high-exponent d functions. A grid of 4552 points is used for the least-square fitting procedure in the frame of a many-body expansion. The topographical features of the new potential energy surface are here discussed in detail. Such a surface is then employed for dynamic studies of the S(S-4) + H-2(X-1 Sigma(+)(g)) -> SH+(X-3 Sigma(-)) + H(S-2) reaction using the quasi-classical trajectory method. State specific trajectories are calculated, for both ground and ro-vibrationally excited initial states of H-2(X-1 Sigma(+)(g)). Corrections to the zero point energy leakage of the classical calculations are also presented. Calculated reaction cross sections and rate constants are here reported and compared with available literature.
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