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Xe-FH体系的相互作用势研究 被引量：1

Study on the Interaction Potential of FH Molecule With Xe Atom
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摘要 采用CCSD(T)方法和aug-cc-pVQZ-PP/aug-cc-pVQZ基函数,计算得到了Xe-HF体系解析表达的势能面,发现该势能面有两个势阱,分别位于线性构型Xe-H-F和Xe-F-H,阱深分别为-290.61cm-1和-120.2cm-1. The intermolecular potential for the Xe-HF complex has been calculated by CCSD（T） method and basis sets of aug-cc-pVQZ-PP/aug-cc-pVQZ.The potential is further fitted to an analytic model potential.Two potential minimum are found,corresponding to linear configurations,Xe-H-F and Xe-F-H,with depths of-290.61 cm-1 and-120.2 cm-1 respectively.
作者 马乃玉
机构地区 安徽师范大学报编辑部
出处 《安徽师范大学学报（自然科学版）》 CAS 北大核心 2012年第5期435-437,共3页 Journal of Anhui Normal University(Natural Science)
关键词 Xe-HF体系 势能面 CCSD(T)方法 Xe-HF complex potential energy surface CCSD（T） method
分类号 O561.1 [理学—原子与分子物理] O561.3 [理学—原子与分子物理]
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参考文献10

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同被引文献12

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安徽师范大学学报（自然科学版）
2012年 第5期

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