Time-dependent quantum wave packet study of the Ar+H2+→ArH++H reaction on a new ab initio potential

来源 :第十七届全国原子与分子物理学术会议 | 被引量 : 0次 | 上传用户：cloudyliu

【摘要】

：

A new global potential energy surface (PES) for the ground electronic state (12A) of the Ar+H2+→ArH++H reaction has been constructed by multi-reference configu

【作者】

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Mei Hu Xinguo Liu

【机构】

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CollegeofPhysicsandElectronics,ShandongNormalUniversity,Jinan250014,China

【出处】

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第十七届全国原子与分子物理学术会议

【发表日期】

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2013年7期

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A new global potential energy surface (PES) for the ground electronic state (12A) of the Ar+H2+→ArH++H reaction has been constructed by multi-reference configuration interaction method (MRCI) with Davidson correction and a basis set of aug-cc-pVQZ.Using 6080 ab initio single-point energies of all the regions for the dynamics, a many-body expansion function form has been used to fit these points.

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Time-dependent quantum wave packet study of the Ar+H2+→ArH++H reaction on a new ab initio potential

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