A reliable new potential energy surface for H-2-Ar

被引:61
作者
Bissonnette, C
Chuaqui, CE
Crowell, KG
LeRoy, RJ
Wheatley, RJ
Meath, WJ
机构
[1] UNIV WESTERN ONTARIO, DEPT CHEM, LONDON, ON N6A 3B7, CANADA
[2] UNIV WESTERN ONTARIO, CTR INTERDISCIPLINARY STUDIES CHEM PHYS, LONDON, ON N6A 3B7, CANADA
关键词
D O I
10.1063/1.472127
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:2639 / 2653
页数:15
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