An efficient method for coupled rotation and torsion of oriented AXn1-BYn2 molecules with application to BF2BCl2.

IF 3.1 2区化学 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Physics Pub Date : 2025-06-28 DOI:10.1063/5.0254560

Huihui Wang, Hongjuan Yang, Changyong Li, Lirong Wang, Yonggang Yang

引用次数: 0

Abstract

A new and concise method to obtain the eigenvalues and eigenfunctions of a two-dimensional rotational-torsional Hamiltonian with correct boundary conditions is proposed for oriented AXn1-BYn2 type molecules. The corresponding eigenfunctions are not only eigenfunctions of the Hamiltonian but also common eigenfunctions of several symmetry operators. Numerical calculations for the lowest 1000 rotational-torsional eigenstates of BF2BCl2 demonstrate the advantages and applicability of our method.

查看原文本刊更多论文

定向AXn1-BYn2分子旋转和扭转耦合的有效方法及其在BF2BCl2中的应用。

针对定向AXn1-BYn2型分子，提出了一种具有正确边界条件的二维旋转-扭转哈密顿量特征值和特征函数的简捷求解方法。相应的特征函数不仅是哈密顿算子的特征函数，而且是几种对称算子的公共特征函数。对BF2BCl2最低1000个扭扭特征态的数值计算表明了该方法的优越性和适用性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Journal of Chemical Physics 物理-物理：原子、分子和化学物理

CiteScore

7.40

自引率

15.90%

发文量

1615

审稿时长

2 months

期刊介绍： The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance. Topical coverage includes: Theoretical Methods and Algorithms Advanced Experimental Techniques Atoms, Molecules, and Clusters Liquids, Glasses, and Crystals Surfaces, Interfaces, and Materials Polymers and Soft Matter Biological Molecules and Networks.