Three-body contribution to the helium interaction potential

被引:49
|
作者
Cencek, Wojciech
Jeziorska, Malgorzata
Akin-Ojo, Omololu
Szalewicz, Krzysztof [1 ]
机构
[1] Univ Delaware, Dept Phys & Astron, Newark, DE 19716 USA
[2] Univ Warsaw, Dept Chem, PL-02093 Warsaw, Poland
来源
JOURNAL OF PHYSICAL CHEMISTRY A | 2007年 / 111卷 / 44期
关键词
D O I
10.1021/jp072106n
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
Two nonadditive three-body analytic potentials for helium were obtained: one based on three-body symmetry-adapted perturbation theory (SAPT) and the other one on supermolecular coupled-cluster theory with single, double, and noniterative triple excitations (CCSD(T)]. Large basis sets were used, up to the quintuple-zeta doubly augmented size. The fitting functions contain an exponentially decaying component describing the short-range interactions and damped inverse powers expansions for the third- and fourth-order dispersion contributions. The SAPT and CCSD(T) potentials are very close to each other. The largest uncertainty of the potentials comes from the truncation of the level of theory and can be estimated to be about 10 mK or 10% at trimer's minimum configuration. The relative uncertainties for other configurations are also expected to be about 10% except for regions where the nonadditive contribution crosses zero. Such uncertainties are of the same order of magnitude as the current uncertainties of the two-body part of the potential.
引用
收藏
页码:11311 / 11319
页数:9
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