ON OBTAINING INTERATOMIC POTENTIALS FROM MULTIPROPERTY FITS TO EXPERIMENTAL-DATA

被引:69
作者
KEIL, M [1 ]
DANIELSON, LJ [1 ]
DUNLOP, PJ [1 ]
机构
[1] UNIV ADELAIDE,DEPT PHYS & INORGAN CHEM,ADELAIDE,SA 5001,AUSTRALIA
关键词
D O I
10.1063/1.460397
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
High-resolution differential cross section (DCS) and accurate new limiting diffusion measurements for all the unlike-pair He + rare-gas systems are combined in constructing new multiproperty interatomic potentials. The new potentials predict most properties available for these systems, including independent high-resolution DCS measurements. Remaining discrepancies with earlier multiproperty potentials for HeKr and HeXe are attributed to incompatibilities among data sets used in the multiproperty fitting procedure. It is also shown that the 5% difference in well depths between two recently proposed potentials for HeXe is due to some of the data used in constructing these potentials, and that the DCS measurements of those studies are mutually consistent. Finally, the present potentials are refined slightly for agreement with high-energy cross section measurements. At the present level of reliability for DCS and dilute-gas data, it seems likely that high-resolution DCS and accurate (limiting) diffusion measurements will assist in determining He + molecule potentials. These two properties are particularly useful because they are independent of uncertainties in the corresponding molecule + molecule potentials.
引用
收藏
页码:296 / 309
页数:14
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