The H2 Molecule in Harmonic Cylindrical Potential: Covalent Bond in a Strong Spatial Confinement Regime

IF 2.7 3区化学 Q3 CHEMISTRY, PHYSICAL

International Journal of Quantum Chemistry Pub Date : 2026-09-24 DOI:10.1002/qua.70295

Wojciech Bartkowiak, Mikołaj Marciów, Krzysztof Strasburger

引用次数: 0

Abstract

A detailed study of the influence of the cylindrical harmonic confining potential on the properties of the hydrogen molecule in its ground state is carried out, for the range of angular frequencies of the potential up to 10 a.u. Highly accurate electronic wavefunctions are obtained with the variational method, in the basis of explicitly correlated Gaussian functions. In comparison to the free molecule, the chemical bond of the confined molecule becomes shorter and stronger. Neither the bond length nor the dissociation energy under the strongest considered confinement are influenced considerably by the relativistic effects, although the values of the relativistic energy corrections are large.

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调和柱势中的H2分子：强空间约束下的共价键

详细研究了柱面谐波限制电位对基态氢分子性质的影响，其角频率范围为10a.u.。在显式相关高斯函数的基础上，用变分方法得到了高精度的电子波函数。与自由分子相比，受约束分子的化学键变得更短、更强。在考虑的最强约束下，键长和解离能都不受相对论效应的显著影响，尽管相对论能量修正值很大。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

International Journal of Quantum Chemistry 化学-数学跨学科应用

CiteScore

4.70

自引率

4.50%

发文量

185

审稿时长

2 months

期刊介绍： Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.