BSSE-Free Description of Intermolecular Force Constants in Hydrogen Fluoride and Water Dimers

A.Bende; M.Knap-Mohammady; S.Suhai

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BSSE-Free Description of Intermolecular Force Constants in Hydrogen Fluoride and Water Dimers

机译：不含BSSE的氟化氢和二聚体分子间力常数描述

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Theoretical studies have been performed to calculate the force constants and harmonic vibrational frequencies in the hydrogen fluoride and water dimers. The calculations have been undertaken both at the Hartree-Fock and correlated (second-order Moller-Plesset perturbation theory) levels of theory using several different basis sets ranging from the weak to the intermediate. The basis set superposition error (BSSE) has been excluded by using the chemical Hamiltonian approach. The results show that the BSSE influence is significant in the force constants and harmonic vibrational frequencies even if electron correlation is accounted for, so removing the BSSE is important. The results are compared with those obtained by the basis independent density-functional tight-binding method.

机译：已经进行了理论研究，以计算氟化氢和水二聚体中的力常数和谐波振动频率。计算是在Hartree-Fock和相关的（二阶Moller-Plesset微扰理论）理论水平上进行的，使用了从弱到中等的几种不同基础集。通过使用化学哈密顿方法已排除了基集叠加误差（BSSE）。结果表明，即使考虑了电子相关性，BSSE对力常数和谐波振动频率的影响也很大，因此消除BSSE至关重要。将结果与通过基本独立的密度泛函紧密结合方法获得的结果进行比较。

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《International Journal of Quantum Chemistry》 |2003年第2期|共8页
作者
A.Bende; M.Knap-Mohammady; S.Suhai;
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正文语种 eng
中图分类结构化学;
关键词
basis set superposition error; chemical hamiltonian approach; force constants; HF dimer; H_2O dimer;

机译：基集叠加误差;化学哈密顿方法;力常数;HF二聚体;H_2O二聚体;

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1. BSSE-Free Description of Intermolecular Force Constants in Hydrogen Fluoride and Water Dimers [J] . A.Bende, M.Knap-Mohammady, S.Suhai International Journal of Quantum Chemistry . 2003,第2期

机译：不含BSSE的氟化氢和二聚体分子间力常数描述
2. Dissociation Rate Constant of the Hydrogen Fluoride Dimer by the ab Initio Anharmonic RRKM Theory [J] . L. Yao, A. M. Mebel, S. H. Lin The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2009,第52期

机译：从头算非谐RRKM理论分析氟化氢二聚体的解离速率常数
3. Effects of counterpoise correction and basis set extrapolation on the MP2 geometries of hydrogen bonded dimers of ammonia, water, and hydrogen fluoride [J] . A. Daniel Boese, Georg Jansen, Martin Torheyden Physical chemistry chemical physics: PCCP . 2011,第3期

机译：平衡校正和基集外推对氨，水和氟化氢氢键二聚体MP2几何形状的影响
4. Effect of Intermolecular Forces on the Static and Dynamic Performance of Air Bearing Sliders: Part ℃- Dependence of the stability on Hamaker constant, suspension preload and pitch angle [C] . Vineet Gupta, David B Bogy American Society of Mechanical Engineers(ASME)/Society of Tribologists and Lubrication Engineers(STLE) International Joint Tribology Conference 2004(IJTC 2004) vol.1 pt.B; 20041024-27; Long Beach,CA(US) . 2004

机译：分子间力对空气轴承滑块静态和动态性能的影响：部分－稳定性对Hamaker常数，悬架预紧力和俯仰角的依赖性
5. Application of a classical variational theory of chemical reaction rates to the fluorine + molecular hydrogen going to hydrogen fluoride + hydrogen and fluorine + hydrogen-deuterium going to deuterium fluoride (hydrogen fluoride) + hydrogen (deuterium) reactions [D] . Rutenburg, Irina 1995

机译：化学反应速率经典变分理论在氟+分子氢变为氟化氢+氢以及氟+氢-氘变为氟化氘（氟化氢）+氢（氘）反应中的应用
6. An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics [O] . Edward O. Pyzer-Knapp, Hugh P. G. Thompson, Graeme M. Day -1

机译：利用原子多极静电对氢键有机分子晶体的优化分子间力场
7. Improved ground state rotational constants for the argon–hydrogen fluoride dimer [O] . Stockman Paul A., Blake Geoffrey A. 1993

机译：改善了氩气-氟化氢二聚体的基态旋转常数

BSSE-Free Description of Intermolecular Force Constants in Hydrogen Fluoride and Water Dimers

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