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学科主题: 物理化学
题名: A new ab initio potential energy surface of NeH2+ system and time-dependent quantum dynamics study
作者: Lv SJ(吕双江) ;  Zhang PY(张佩宇) ;  Han KL(韩克利) ;  He GZ(何国钟)
会议名称: huang-Jiang Lv, Pei-Yu Zhang, Ke-Li Hana) and Guo-Zhong He
会议日期: 2009-06-01
出版日期: 2009-06-01
会议地点: 中国
通讯作者: 韩克利
部门归属: 十一室
主办者: 中国科学院大连化学物理研究所分子反应动力学国家重点实验室
摘要: The reaction of NeH2+ system plays an important role in Ion-molecule reactions. Several quantum dynamics calculations and QCT calculations have been reported using the analytical PES developed by Pendergast et al.1 In this work, We present a new potential energy surface (PES) for the ground state (12A’) of the chemical reaction Ne + H2+ from a set of accurate ab initio data, which were computed using highly correlated complete active space self-consistent-field (CASSCF) and multi-reference configuration interaction (MRCI) wave functions with a basis set of aug-cc-pVQZ. The root-means-square (rms) error of the global surface is 0.280 Kcal/mol, and the maximal rms is 1.916 Kcal/mol. And we also study the Ne+H2+ proton transfer using time dependent wave packet quantum dynamics method2 with our new PES. We find that Coriolis coupling effect is very important in this ion-molecule reaction.
语种: 中文
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/113924
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
Lv SJ,Zhang PY,Han KL,et al. A new ab initio potential energy surface of NeH2+ system and time-dependent quantum dynamics study[C]. 见:huang-Jiang Lv, Pei-Yu Zhang, Ke-Li Hana) and Guo-Zhong He. 中国. 2009-06-01.
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