Cencek Wojciech, Jeziorska Małgorzata, Akin-Ojo Omololu, Szalewicz Krzysztof
Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, USA.
J Phys Chem A. 2007 Nov 8;111(44):11311-9. doi: 10.1021/jp072106n. Epub 2007 Jun 27.
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.
一种基于三体对称适配微扰理论(SAPT),另一种基于具有单、双和非迭代三激发的超分子耦合簇理论[CCSD(T)]。使用了大基组,直至五重ζ双增广尺寸。拟合函数包含一个描述短程相互作用的指数衰减分量以及三阶和四阶色散贡献的阻尼逆幂展开。SAPT势和CCSD(T)势彼此非常接近。势的最大不确定性来自理论水平的截断,在三聚体的最小构型下估计约为10 mK或10%。除了非加和贡献为零的区域外,其他构型的相对不确定性预计也约为10%。这种不确定性与势的两体部分当前的不确定性处于同一量级。