Dynamics studies on a new ab initio based potential energy surface of the H2S+OH→HS+H2O reaction

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  The reaction between H2S and OH to product HS and H2O plays an important role in the elimination of H2S in the atmosphere and in the solution of chemical air pollution and global warming[1].In this work,~64000 geometries are sampled and the energies are calculated at the level of unrestricted coupled cluster method with singles,doubles,and perturbative triples excitations with the augmented correlation-conistent polarized triple zeta basis set(UCCSD(T)-F12a/AVTZ).
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