RELATIVISTIC AND CORRELATION EFFECTS ON MOLECULAR PROPERTIES .2. THE HYDROGEN HALIDES HF, HCL, HBR, HI, AND HAT

Visscher L.; Nieuwpoort WC.; Styszynski J.

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RELATIVISTIC AND CORRELATION EFFECTS ON MOLECULAR PROPERTIES .2. THE HYDROGEN HALIDES HF, HCL, HBR, HI, AND HAT

机译：分子性质的相对论和相关效应.2。氢使HF，HCL，HBR，HI和HAT消失

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A benchmark study of a number of four-component relativistic correlation methods is presented. Bond lengths, harmonic frequencies, and dissociation energies of the molecules HF, HCl, HBr, HI, and HAt are calculated at various levels of theory, using both the Schrodinger and the Dirac-Coulomb-(Gaunt) Hamiltonian. The inclusion of relativity leads to a weakening of the bond, giving a decrease in the calculated harmonic frequencies and dissociation energies of the hydrogen halides. The effect on the bond length is small. These trends are explained by considering the relativistic change in hybridization induced by the spin-orbit coupling. (C) 1996 American Institute of Physics. [References: 21]

机译：提出了对多种四成分相对论相关方法的基准研究。分子HF，HCl，HBr，HI和HAt的键长，谐波频率和解离能均使用Schrodinger和Dirac-Coulomb-（Gaunt）哈密顿量在各种理论水平上进行计算。包含相对论会导致键的减弱，从而降低所计算出的谐波频率和卤化氢的离解能。对键长的影响很小。通过考虑自旋轨道耦合引起的杂交的相对论变化来解释这些趋势。（C）1996年美国物理研究所。 [参考：21]

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《The Journal of Chemical Physics》 |1996年第5期|共8页
作者
Visscher L.; Nieuwpoort WC.; Styszynski J.;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词
Configuration-interaction calculations; Gaussian-basis sets; Wave-functions; Benchmark calculations; Transition moments; Diatomic hydrides;

机译：构型相互作用计算;高斯基集;波函数;基准计算;过渡矩;双原子氢化物;

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1. RELATIVISTIC AND CORRELATION EFFECTS ON MOLECULAR PROPERTIES .2. THE HYDROGEN HALIDES HF, HCL, HBR, HI, AND HAT [J] . Visscher L., Nieuwpoort WC., Styszynski J. The Journal of Chemical Physics . 1996,第5期

机译：分子性质的相对论和相关效应.2。氢使HF，HCL，HBR，HI和HAT消失
2. Relativistic core-valence correlation effects on molecular properties of the hydrogen halide molecules [J] . Styszynski J. Chemical Physics Letters . 2000,第3a5期

机译：相对论核心价相关性对卤化氢分子分子性质的影响
3. Relativistic core-valence correlation effects on molecular properties of the hydrogen halide molecules [J] . Styszynski Jacek Chemical Physics Letters . 2000,第3a5期

机译：相对论核心价相关性对卤化氢分子分子性质的影响
4. Towards Molecular-Level Understanding of Electrocatalytic Hydrogenation. A Comparison of Cyclic Voltammetric Behavior of Benzene Adsorption at Pt(111) Single Crystal Electrodes in Aqueous HClO_4 and H_2SO_4 [C] . M. Obradovic, G. Jerkiewicz, J. Lessard Manuel M. Baizer Award Symposium on Organic Electrochemistry . 2008

机译：寻求电催化加氢的分子水平。 HClO_4和H_2SO_4水溶液中Pt（111）单晶电极上苯吸附循环伏安行为的比较
5. STUDY OF DISSOCIATIVE ELECTRONIC STATES OF THE HYDROGEN HALIDE MOLECULES AND MOLECULAR IONS YIELDING HYDROGEN ION THROUGH TIME-OF-FLIGHT SPECTROSCOPY (PREDISSOCIATION, NEGATIVE ION). [D] . KITTAMS, BRUCE BOWLING. 1984

机译：通过飞行时间光谱法研究氢卤化物分子和分子离子的解离电子态（产生氢离子）（重分解，负离子）。
6. Relativistic Effects on Line Strengths for Transitions in the Hydrogenic lsoelectronic Sequence [O] . S. M. Younger, A. W. Weiss 1975

机译：氢致同电子序列中跃迁对谱线强度的相对论影响
7. Estudo das ligações de hidrogênio para dímeros formados pelas moléculas de H2O, NH3, HF, HCl e HBr através de cálculos baseados em primeiros princípios Hydrogen bond study by ab initio calculations for dimers formed from H2O, NH3, HF, HCl and HBr monomers [O] . Sergio Duvoisin Jr, Ighor Cunha Vieira Lima, Carlos Alberto Kuhnen 2011

机译：通过基于第一原理的计算研究H2O，NH3，HF，HCl和HBr分子形成的二聚体的氢键
8. Calculations of Dipole Moments and Ansolute Intensities of Hf, Hcl, and Hbr [R] . A. Thomson 1957

机译：Hf，Hcl和Hbr的偶极矩和ansolute强度的计算

RELATIVISTIC AND CORRELATION EFFECTS ON MOLECULAR PROPERTIES .2. THE HYDROGEN HALIDES HF, HCL, HBR, HI, AND HAT

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