Analysis of the Contributions to the Kinetic and Potential Energies of an H Atom in the Presence of a Point Charge: The Molecular Virial Theorem Revisited
Analysis of the Contributions to the Kinetic and Potential Energies of an H Atom in the Presence of a Point Charge: The Molecular Virial Theorem Revisited
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点电荷存在下对 H 原子动能和势能的贡献分析：重温分子维里定理
DOI：
10.1021/acs.jpca.0c02758
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发表时间：
2020
期刊：
影响因子：
--
通讯作者：
Jordan, Kenneth D.
中科院分区：
文献类型：
--
作者：
Kairalapova, Arailym;Jordan, Kenneth D.
分子维里定理指出，对于双原子分子或存在点电荷的原子，平均动能和平均势能的变化分别等于和，其中U是相互作用能，R是核间分离或原子-点电荷分离。本文利用Dalgarno-Lewis微扰理论直接计算了H原子在远点电荷存在下的π T和π V的期望值，得到了精确的解析表达式。
The molecular virial theorem states that for a diatomic molecule or for an atom in the presence of a point charge, the changes in the average kinetic energy and average potential energy are equal to and, respectively, where U is the interaction energy and R is the internuclear separation or the atom-point charge separation. In this paper we directly evaluate the⟨ T⟩ and⟨ V⟩ expectation values of an H atom in the presence of a distant point charge, obtaining exact analytical expressions by use of Dalgarno–Lewis perturbation theory.