A new global analytical ab initio potential energy surface for the dynamics of the C + ( 2 P) + SH(X 2 Π) reaction

The global potential energy surface (PES) of HCS (X Σ ) is constructed using many-body expansion (MBE) methodology. The obtained analytical function is found by fitting the 7907 energy points computed at the Davidson-corrected multi-reference configuration interaction level with the aug-cc-pV(5+d)Z...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2022-01, Vol.24 (2), p.1007-1015
Main Authors: Zhang, Lulu, Zhao, Juan, Liu, Dong, Wang, Wei, Yue, Daguang, Song, Yuzhi, Meng, Qingtian
Format: Article
Language:English
Subjects:
Configuration interaction
Mathematical analysis
Potential energy
Wave packets
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Summary:The global potential energy surface (PES) of HCS (X Σ ) is constructed using many-body expansion (MBE) methodology. The obtained analytical function is found by fitting the 7907 energy points computed at the Davidson-corrected multi-reference configuration interaction level with the aug-cc-pV(5+d)Z basis set. The final root mean square error is 0.0419 eV, and the maximum deviation is 0.2039 eV, showing that the analytical formula agrees well with the energy points. The topological features are calculated and discussed based upon the analytical PES of HCS (X Σ ). The reaction probability, integral cross sections and other details of the C ( P) + SH(X Π) → H( S) + CS (X Σ ) reaction are investigated using the quasi-classical trajectory and time-dependent quantum wave packet methods.
ISSN:1463-9076
1463-9084
DOI:10.1039/d1cp04948h