A RELIABLE NEW POTENTIAL ENERGY SURFACE FOR H-2-AR

Bissonnette C.; Crowell KG.; Leroy RJ.; Wheatley RJ.; Meath WJ.; Chuaqui CE.

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A RELIABLE NEW POTENTIAL ENERGY SURFACE FOR H-2-AR

机译：H-2-AR的可靠新势能面

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A reliable new three-dimensional potential energy surface is obtained for the H-2-Ar system using an exchange-coulomb potential model with five parameters determined empirically from a least-squares fit to experimental data. This surface fully accounts for new high resolution IR data, virial coefficients, and vibrational transition pressure-shifting coefficients used in the analysis, and yields excellent predictions of elastic and inelastic scattering cross sections and hyperfine transition intensities not included in the analysis. Quantitative comparisons with the best previous empirical potential and a high quality fully ab initio potential are also presented. (C) 1996 American Institute of Physics. [References: 94]

机译：使用交换库仑势模型为H-2-Ar系统获得了可靠的新三维势能面，该模型具有从最小二乘拟合到实验数据的经验确定的五个参数。该表面充分考虑了分析中使用的新的高分辨率IR数据，病毒系数和振动转变压力位移系数，并且可以很好地预测分析中未包括的弹性和非弹性散射截面以及超精细转变强度。还提供了与最佳的先前经验潜力和高质量的完全从头算潜力的定量比较。（C）1996年美国物理研究所。 [参考：94]

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来源
《The Journal of Chemical Physics》 |1996年第7期|共15页
作者
Bissonnette C.; Crowell KG.; Leroy RJ.; Wheatley RJ.; Meath WJ.; Chuaqui CE.;
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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
Discrete variable representation; Perturbation-theory calculation; Vibrational line-profiles; Inter-molecular forces; Der-waals complexes; Physical-properties; Triatomic-molecules; Collocation method; Ar-hcl; Dispersion coefficients;

机译：离散变量表示;摄动理论计算;振动线轮廓;分子间力;Der-waals配合物;物理性质;三原子分子;配位法;Ar-hcl;色散系数;

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专利

1. A RELIABLE NEW POTENTIAL ENERGY SURFACE FOR H-2-AR [J] . Bissonnette C., Crowell KG., Leroy RJ., The Journal of Chemical Physics . 1996,第7期

机译：H-2-AR的可靠新势能面
2. Reliable Potential Energy Surfaces for the Reactions of H2O with ThO2, PaO2+, UO22+, and UO2+ [J] . Vasiliu Monica, Peterson Kirk A., Gibson John K., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2015,第46期

机译：H2O与ThO2，PaO2 +，UO22 +和UO2 +反应的可靠势能面
3. A reliable ab initio potential energy surface and vibrational states for the ground electronic state of HgH2(X-1 Sigma(+)(g)) [J] . Li H, Xie DQ, Guo H The Journal of Chemical Physics . 2005,第14期

机译：HgH2（X-1 Sigma（+）（g））的基态电子态的可靠的从头算势能面和振动态
4. Divacancy Binding Energy, Formation Energy And Surface Energy of BCC Transition Metals Using MEAM Potentials [C] . Shweta Uniyal, Manesh Chand, Subodh Joshi, International Conference on Condensed Matter and Applied Physics . 2016

机译：利用母带电位，BCC过渡金属的扩张能量，形成能量和表面能
5. Investigations of reaction potential energy surfaces by mass-analyzed ion kinetic energy spectrometry [D] . Carpenter, Catherine Joan 2002

机译：质谱分析离子动能谱法研究反应势能面
6. Determination of effective potentials for the stretching of Cα ⋯ Cα virtual bonds in polypeptide chains for coarse-grained simulations of proteins from ab initio energy surfaces of N-methylacetamide and N-acetylpyrrolidine [O] . Adam K. Sieradzan, Harold A. Scheraga, Adam Liwo -1

机译：从N-甲基乙酰胺和N-乙酰吡咯烷的AB Initio能量表面粗粒子粗粒子粗粒子粗粒模拟中CανCα虚拟键的有效电位。
7. Reliable Potential Energy Surfaces for the Reactions of H2O with ThO2, PaO2+, UO22+, and UO2+ [O] . Monica Vasiliu, Kirk A. Peterson, John K. Gibson, 2015

机译：用于H2O，PaO2 +，UO22 +和UO2 +的H2O反应的可靠潜在能量表面

A RELIABLE NEW POTENTIAL ENERGY SURFACE FOR H-2-AR

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