New exchange-Coulomb N2-Ar potential-energy surface and its comparison with other recent N2-Ar potential-energy surfaces -: art. no. 034308

被引:20
作者
Dham, AK [1 ]
Meath, WJ
Jechow, JW
McCourt, FRW
机构
[1] Punjabi Univ, Dept Phys, Patiala 147002, Punjab, India
[2] Univ Western Ontario, Dept Chem, London, ON N6A 5B7, Canada
[3] Univ Waterloo, Dept Chem, Waterloo, ON N2I 3GI, Canada
基金
加拿大自然科学与工程研究理事会;
关键词
D O I
10.1063/1.2159001
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
The reliability of five N-2-Ar potential-energy surfaces in representing the N-2-Ar interaction has been investigated by comparing their abilities to reproduce a variety of experimental results, including interaction second virial coefficients, bulk transport properties, relaxation phenomena, differential scattering cross sections, and the microwave and infrared spectra of the van der Waals complexes. Four of the surfaces are the result of high-level ab initio quantal calculations; one of them utilized fine tuning by fitting to microwave data. To date, these four potential-energy surfaces have only been tested against experimental microwave data. The fifth potential-energy surface, based upon the exchange-Coulomb potential-energy model for the interaction of closed-shell species, is developed herein: it is a combination of a damped dispersion energy series and ab initio calculations of the Heitler-London interaction energy, and has adjustable parameters determined by requiring essentially simultaneous agreement with selected quality interaction second virial coefficient and microwave data. Comparisons are also made with the predictions of three other very good literature potential-energy surfaces, including the precursor of the new exchange-Coulomb potential-energy surface developed here. Based upon an analysis of a large body of information, the new exchange-Coulomb and microwave-tuned ab initio potential-energy surfaces provide the best representations of the N-2-Ar interaction; nevertheless, the other potential-energy surfaces examined still have considerable merit with respect to the prediction of specific properties of the N-2-Ar van der Waals complex. Of the two recommended surfaces, the new exchange-Coulomb surface is preferred on balance due to its superior predictions of the effective cross sections related to various relaxation phenomena, and to its reliable, and relatively simple, representation of the long-range part of the potential-energy surface. Moreover, the flexibility still inherent in the exchange-Coulomb potential form can be further exploited, if required, in future studies of the N-2-Ar interaction.
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页数:23
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