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	A new ab initio potential energy surface of NeH2+ system and time-dependent quantum dynamics study
	Lv SJ(吕双江) ; Zhang PY(张佩宇) ; Han KL(韩克利) ; He GZ(何国钟)
	2009-06-01
会议名称	huang-jiang lv, pei-yu zhang, ke-li hana) and guo-zhong he
会议日期	2009-06-01
会议地点	中国
页码	84/1
通讯作者	韩克利
中文摘要	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.
会议主办者	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
学科主题	物理化学
语种	中文
内容类型	会议论文
源URL	[http://159.226.238.44/handle/321008/113924]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
推荐引用方式 GB/T 7714	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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