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
相关论文
共 80 条
[1]   INTERMOLECULAR FORCES IN SIMPLE SYSTEMS [J].
AHLRICHS, R ;
PENCO, R ;
SCOLES, G .
CHEMICAL PHYSICS, 1977, 19 (02) :119-130
[2]  
[Anonymous], 1981, INTERMOLECULAR FORCE
[3]   USE OF ACCURATE DIFFUSION AND 2ND VIRIAL-COEFFICIENTS TO DETERMINE (M,6,8) POTENTIAL PARAMETERS FOR 9 BINARY NOBLE-GAS SYSTEMS [J].
ARORA, PS ;
ROBJOHNS, HL ;
DUNLOP, PJ .
PHYSICA A, 1979, 95 (03) :561-571
[4]   USE OF PRECISE BINARY DIFFUSION-COEFFICIENTS TO CALIBRATE 2-BULB CELLS INSTEAD OF USING STANDARD END CORRECTION FOR CONNECTING TUBE [J].
ARORA, PS ;
SHANKLAND, IR ;
BELL, TN ;
YABSLEY, MA ;
DUNLOP, PJ .
REVIEW OF SCIENTIFIC INSTRUMENTS, 1977, 48 (06) :673-674
[5]   ABSOLUTE DETERMINATION OF THE THERMAL-CONDUCTIVITY OF THE NOBLE-GASES AND 2 OF THEIR BINARY-MIXTURES AS A FUNCTION OF DENSITY [J].
ASSAEL, MJ ;
DIX, M ;
LUCAS, A ;
WAKEHAM, WA .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS I, 1981, 77 :439-464
[6]   IMPROVED POTENTIAL FOR KRYPTON [J].
AZIZ, RA .
MOLECULAR PHYSICS, 1979, 38 (01) :177-190
[7]   ON THE XE-XE POTENTIAL-ENERGY CURVE AND RELATED PROPERTIES [J].
AZIZ, RA ;
SLAMAN, MJ .
MOLECULAR PHYSICS, 1986, 57 (04) :825-840
[8]   ON THE NE-NE POTENTIAL-ENERGY CURVE AND RELATED PROPERTIES [J].
AZIZ, RA ;
MEATH, WJ ;
ALLNATT, AR .
CHEMICAL PHYSICS, 1983, 78 (02) :295-309
[9]   QUESTION OF THE WELL DEPTH OF THE HE-AR INTER-ATOMIC POTENTIAL [J].
AZIZ, RA ;
RILEY, PW ;
BUCK, U ;
MANEKE, G ;
SCHLEUSENER, J ;
SCOLES, G ;
VALBUSA, U .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (06) :2637-2643
[10]   2-BODY AND 3-BODY FORCES IN THE INTERACTION OF HE ATOMS WITH XE OVERLAYERS ADSORBED ON (0001) GRAPHITE [J].
AZIZ, RA ;
BUCK, U ;
JONSSON, H ;
RUIZSUAREZ, JC ;
SCHMIDT, B ;
SCOLES, G ;
SLAMAN, MJ ;
XU, J .
JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (10) :6477-6493