碱金属(M = Na和K) -稀有气体(Rg = He, Ne, Ar, Kr, Xe和Rn)配合物的从头算相互作用势

IF 1.6 4区 化学 Q4 CHEMISTRY, PHYSICAL
Di Liu, Xinyu Li, Lulu Li, Bing Yan
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引用次数: 0

摘要

摘要采用单激发和双激发的自旋限制开壳耦合簇和连接三重激发的微扰贡献(RCCSD(T))方法,详细研究了碱金属(M = Na和K) -稀有气体(Rg = He, Ne, Ar, Kr, Xe和Rn)范德华分子基态的光谱性质和势能曲线。对于含有重稀有气体原子的M-RG分子,发现核价相关(CV)效应至关重要。利用平衡法对电子能量的基集叠加误差(BSSE)进行了校正。使用两点方案将能量外推到完全基集(CBS)极限。计算了永久电偶极矩、静态电偶极极化率和远程色散系数。计算得到了M-RG的光谱常数、振动能级和旋转常数,与现有的实验值和理论值吻合良好。刘迪:概念化,数据管理,写作-原稿,写作-审查和编辑。李新宇:软件、方法论、写作—审编。Lulu Li:复习。冰燕:监督,验证。数据可得性数据将应要求提供。披露声明作者未报告潜在的利益冲突。基金资助:国家自然科学基金面上(批准号11874177、12274178、11574114)、吉林大学高性能计算中心和高性能计算集群Tiger@ IAMP。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Ab initio interaction potentials of alkali metal (M = Na and K)–rare gas (Rg = He, Ne, Ar, Kr, Xe and Rn) complexes
AbstractSpectroscopic properties and potential energy curves of alkali metal (M = Na and K) – rare gas (Rg = He, Ne, Ar, Kr, Xe and Rn) van der Waals molecules in their ground states have been studied in detail using spin-restricted open-shell coupled cluster with single and double excitations and perturbative contribution of connected triple excitations (RCCSD(T)) methods. The core-valence correlation (CV) effect was found to be crucial for M-RG molecules containing heavy rare gas atoms. The electronic energies were corrected for the basis set superposition error (BSSE) using the counterpoise method. Energies were extrapolated to the complete basis set (CBS) limit using a two-point scheme. The permanent electric dipole moments, static electric dipole polarizabilities and long-range dispersion coefficients were also calculated. The computed spectroscopic constants, vibrational levels and rotational constants were reported for M-RG and good agreement with the available experimental and theoretical values were found.KEYWORDS: Van der Waals systemsopen-shell coupled clusterspectroscopic constants AcknowledgementsDi Liu: Conceptualisation, Data curation, Writing – original draft, Writing – review & editing. Xinyu Li: Software, Methodology, Writing – review & editing. Lulu Li: Review. Bing Yan: Supervision, Validation. Data availability Data will be made available on request.Disclosure statementNo potential conflict of interest was reported by the author(s).Additional informationFundingThis work was supported by the National Natural Science Foundation of China (grant number 11874177, 12274178, and 11574114), the High Performance Computing Center (HPCC) of Jilin University and high performance computing cluster Tiger@ IAMP.
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来源期刊
Molecular Physics
Molecular Physics 物理-物理:原子、分子和化学物理
CiteScore
3.60
自引率
5.90%
发文量
269
审稿时长
2 months
期刊介绍: Molecular Physics is a well-established international journal publishing original high quality papers in chemical physics and physical chemistry. The journal covers all experimental and theoretical aspects of molecular science, from electronic structure, molecular dynamics, spectroscopy and reaction kinetics to condensed matter, surface science, and statistical mechanics of simple and complex fluids. Contributions include full papers, preliminary communications, research notes and invited topical review articles.
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