Equation-of-Motion Coupled-Cluster Variants in Combination with Perturbative Triples Corrections in Strong Magnetic Fields.

IF 5.5 1区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Chemical Theory and Computation Pub Date : 2025-10-06 DOI:10.1021/acs.jctc.5c00779

Marios-Petros Kitsaras, Florian Hampe, Lena Reimund, Stella Stopkowicz

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引用次数: 0

Abstract

In this paper, we report on the implementation of the EOM spin-flip (SF), ionization-potential (IP), and electron-affinity (EA) coupled cluster singles doubles (CCSD) methods for atoms and molecules in strong magnetic fields for energies as well as one-electron properties. Moreover, non-perturbative triples corrections using the EOM-CCSD(T)(a)* scheme were implemented in the finite-field framework for the EE, SF, IP, and EA variants. These developments allow access to a large variety of electronic states as well as the investigation of IPs and EAs in a strong magnetic field. The last two indicate the relative stability of the different oxidation states of elements. The increased flexibility to target challenging electronic states and access to the electronic states of the anion and cation are important for the assignment of spectra from strongly magnetic white dwarf (WD) stars. Here, we investigate the development of IPs and EAs in the presence of a magnetic field for the elements of the first and second rows of the periodic table. In addition, we study the development of the electronic structure of Na, Mg, and Ca in an increasingly strong magnetic field that aided in the assignment of metal lines in a magnetic WD. Lastly, we investigate the electronic excitations of CH in different magnetic-field orientations and strengths, a molecule that has been found in the atmospheres of WD stars.

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强磁场中运动方程耦合簇变异体与微扰三重修正的结合。

在本文中，我们报道了在强磁场中原子和分子的EOM自旋翻转（SF）、电离势（IP）和电子亲和（EA）耦合簇单双（CCSD）方法的实现。此外，利用EOM-CCSD(T)(a)*格式在有限域框架下对EE、SF、IP和EA变异体进行了非摄动三元组校正。这些发展使得在强磁场中获得多种电子状态以及研究ip和ea成为可能。后两者表示元素不同氧化态的相对稳定性。对于强磁白矮星（WD）的光谱分配来说，瞄准具有挑战性的电子态和获得阴离子和阳离子电子态的灵活性增加是重要的。在这里，我们研究了元素周期表第一行和第二行元素在磁场存在下的ip和ea的发展。此外，我们研究了Na， Mg和Ca在一个越来越强的磁场中的电子结构的发展，这有助于在磁性WD中分配金属线。最后，我们研究了在WD恒星大气中发现的CH分子在不同磁场方向和强度下的电子激发。

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

Journal of Chemical Theory and Computation 化学-物理：原子、分子和化学物理

CiteScore

9.90

自引率

16.40%

发文量

568

审稿时长

1 months

期刊介绍： The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.