实现一氧化碳的精确 Ab Initio 基底势能和电偶极矩函数

IF 5.5 1区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Chemical Theory and Computation Pub Date : 2024-10-01 DOI:10.1021/acs.jctc.4c01082

Jacek Koput

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引用次数: 0

摘要

利用单参量耦合簇方法（达到 CCSDTQP 近似水平），结合增强型核价相关一致基集 aug-cc-pCVnZ（达到 octuple-zeta 质量），获得了一氧化碳分子在其基态电子 X1Σ+ 中的精确势能和电偶极矩函数。讨论了标量相对论效应、绝热效应和非绝热效应。将 ab initio 预测函数与实验得出的对应函数进行了比较。

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Toward Accurate Ab Initio Ground-State Potential Energy and Electric Dipole Moment Functions of Carbon Monoxide

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Toward Accurate Ab Initio Ground-State Potential Energy and Electric Dipole Moment Functions of Carbon Monoxide

Accurate potential energy and electric dipole moment functions of the CO molecule in its ground electronic state X¹Σ⁺ have been obtained using the single-reference coupled-cluster approach, up to the CCSDTQP level of approximation, in conjunction with the augmented core–valence correlation-consistent basis sets, aug-cc-pCVnZ, up to octuple-zeta quality. The scalar relativistic, adiabatic, and nonadiabatic effects were discussed. The ab initio predicted functions were compared with their experimentally derived counterparts.

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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Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere.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.