One-electron Pseudopotential Investigation of the CsAr Vander Waals System

机译：CsAr Van r nder Waals系统的单电子伪电势研究

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The potential energy curves of the ground state and many excited states of CsAr Van der Waals system have been determined using a one-electron pseudopotential approach. Two pseudopotentials were used to replace the effect of the Cs+ core and the electron-Ar interaction. This has permitted to reduce the number of active electrons of the CsAr system to one electron, the valence electron, and has led to use very large basis sets for Cs and Ar atoms. In addition, the spectroscopic constants of the ground and many excited states were derived and compared with the available theoretical and experimental works. Such comparison has shown a very good agreement for the ground and the first excited state.

机译：CsAr Van der Waals系统的基态和许多激发态的势能曲线已使用单电子pseudo势方法确定。使用两个伪电位来代替Cs +核和电子-Ar相互作用的作用。这允许将CsAr系统的活性电子数量减少为一个电子，即价电子，并导致对Cs和Ar原子使用非常大的基集。此外，推导了基态和许多激发态的光谱常数，并将其与可用的理论和实验工作进行了比较。这样的比较显示出对于基态和第一激发态的非常好的一致性。

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来源
《Computational methods in science and engineering: advances in computational science》|2008年|p.316-320|共5页
会议地点 Crete(GR);Crete(GR)
作者
J. Dhiflaoui; H. Berriche;
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作者单位

Laboratoire de Physique et Chimie d'Interfaces, Departement de Physique, Faculte des Sciencesrnde Monastir, Avenue de I'Environnement, 5019 Monastir, Tunisie;

rnPhysics Department, Faculty of Science, King Khalid University, P. O. Box 9004, Abha, SaudirnArabia.;

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原文格式 PDF
正文语种 eng
中图分类计算数学的应用;
关键词
Pseudopotential; SCF calculation; Van der Waals systems; Spectroscopic constants;

机译：伪电位； SCF计算；范德华系统；光谱常数;

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专利

1. One-electron pseudopotential investigation of CsAr van der Waals system including the spin-orbit interaction [J] . Dhiflaoui J., Berriche H. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2010,第26期

机译：包括自旋轨道相互作用的CsAr Van der Waals系统的单电子伪势研究
2. One and two-electron investigation of electronic structure for Ba ~+Xe and baxe van der Waals molecules in a pseudopotential approach [J] . Abdessalem K., Mejrissi L., Issaoui N., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2013,第36期

机译：Ba〜+ Xe和baxe van der Waals分子的电子结构的一电子和二电子研究
3. Relativistic energy-consistent ab initio pseudopotentials as tools for quantum chemical investigations of actinide systems [J] . Xiaoyan Cao, Michael Dolg Coordination chemistry reviews . 2006,第7a8期

机译：相对论能量一致的从头算电位作为as系元素量子化学研究的工具
4. One-electron Pseudopotential Investigation of the RbAr and FrAr van der Waals Systems [C] . J. Dhiflaoui, H. Berriche International Conference of Computational Methods in Sciences and Engineering . 2014

机译：RBAR和FRAR VAN DER WALS系统的一个电子伪软化调查
5. An ab initio investigation of van der Waals-rich systems and a machine learning approach to finding analytical functions describing tabulated data [D] . Kolb, Brian. 2012

机译：van der Waals-Richs的系统和机器学习方法的AB Initio调查，用于查找描述制表数据的分析功能
6. Photovoltaic Effect in an Electrically Tunable vander Waals Heterojunction [O] . MarcoM. Furchi, Andreas Pospischil, Florian Libisch, -1

机译：电调货车中的光伏效应der Waals异质结
7. Stability of Complex Biomolecular Structures: Vander Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects [O] . Rossi, Mariana, Fang, Wei, Michaelides, Angelos 2016

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8. An Experimental Investigation of the Vander Lugt Matched Filter System [R] . Andrew, G. C., Dougal, A. A. 1972

机译：Vander Lugt匹配滤波系统的实验研究

One-electron Pseudopotential Investigation of the CsAr Vander Waals System

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