【摘 要】
：
Ring polymer molecular dynam-ics (RPMD) calculations for the C(1D)+H2 reaction are performed on the Zhang-Ma-Bian ab initio po-tential energy surfaces (PESs) re-cently constructed by our group,which are unique in very good de-scriptions of the regions aro
【机 构】
：
Beijing National Laboratory for Molecular Sciences,Institute of Chemistry,Chinese Academy of Science
论文部分内容阅读
Ring polymer molecular dynam-ics (RPMD) calculations for the C(1D)+H2 reaction are performed on the Zhang-Ma-Bian ab initio po-tential energy surfaces (PESs) re-cently constructed by our group,which are unique in very good de-scriptions of the regions around con-ical intersections and of van der Waals (vdW) interactions.The cal-culated reaction thermal rate coefficients are in very good agreement with the latest ex-perimental results.The rate coefficients obtained from the ground (a)1A\'ZMB-a PES are much larger than those from the previous RKHS PES,which can be attributed to that the vdW saddles on our PESs have very different dynamical effects from the vdW wells on the previous PESs,indicating that the RPMD approach is able to include dynamical effects of the topological structures caused by vdW interactions.The importance of the excited (b)1A\"ZMB-b PES and quantum effects in the title reaction is also underscored.
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