Literature DB >> 17595067

Three-body contribution to the helium interaction potential.

Wojciech Cencek1, Małgorzata Jeziorska, Omololu Akin-Ojo, Krzysztof Szalewicz.   

Abstract

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.

Entities:  

Year:  2007        PMID: 17595067     DOI: 10.1021/jp072106n

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN: 1089-5639            Impact factor:   2.781


  3 in total

1.  Density-functional approach to the three-body dispersion interaction based on the exchange dipole moment.

Authors:  Emil Proynov; Fenglai Liu; Zhengting Gan; Matthew Wang; Jing Kong
Journal:  J Chem Phys       Date:  2015-08-28       Impact factor: 3.488

2.  Improved First-Principles Calculation of the Third Virial Coefficient of Helium.

Authors:  Giovanni Garberoglio; Michael R Moldover; Allan H Harvey
Journal:  J Res Natl Inst Stand Technol       Date:  2011-08-01

3.  First-Principles Calculation of the Third Virial Coefficient of Helium.

Authors:  Giovanni Garberoglio; Allan H Harvey
Journal:  J Res Natl Inst Stand Technol       Date:  2009-10-01
  3 in total

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