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Simulation of the Electronic Terms of Diatomic Molecules
Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques Pub Date : 2022-03-01 , DOI: 10.1134/s1027451022010256
V. P. Koshcheev 1 , Yu. N. Shtanov 2
Affiliation  

In first-order perturbation theory, the correction to electronic terms (potential energy of interaction between atoms) in a diatomic molecule is calculated taking into account the Pauli principle. The condition for the applicability of the correction in first-order perturbation theory to the energy of the system in the unperturbed state is considered. The electronic terms for the diatomic molecule (dimer) HF and HNe are calculated in first-order perturbation theory. Satisfactory agreement with the experimental results is observed for a diatomic molecule.



中文翻译:

双原子分子电子项的模拟

在一阶微扰理论中,对双原子分子中电子项(原子间相互作用的势能)的校正是在考虑泡利原理的情况下计算的。考虑了一阶微扰理论修正对未微扰状态系统能量的适用条件。双原子分子(二聚体)HF 和 HNe 的电子项是在一阶微扰理论中计算的。对于双原子分子,观察到与实验结果的令人满意的一致性。

更新日期:2022-03-01
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