Potential energy surface for spin-polarized rubidium trimer

被引：13

作者：

Soldan, Pavel ^{[1
]}

机构：

[1] Charles Univ Prague, Fac Math & Phys, Dept Chem Phys & Opt, CZ-12116 Prague 2, Czech Republic

来源：

JOURNAL OF CHEMICAL PHYSICS | 2010年 / 132卷 / 23期

关键词：

coupled cluster calculations; electron spin polarisation; extrapolation; Hilbert spaces; interpolation; molecular electronic states; potential energy surfaces; rubidium; LONG-RANGE; DISPERSION COEFFICIENTS; ATOM-DIATOM; COLLISIONS; MOLECULES; FORCES; STATES; RB2;

D O I：

10.1063/1.3455710

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：

Potential energy surface for the lowest quartet state of the rubidium trimer is constructed, making use of the many-body decomposition. Interaction energies are calculated using the coupled-clusters method and interpolated using the reciprocal-power reproducing kernel Hilbert space interpolation method. Both the two-body and three-body nonadditive parts are extrapolated to exhibit the correct long-range behavior. Consequences for the low-energy scattering are briefly discussed. (C) 2010 American Institute of Physics. [doi:10.1063/1.3455710]

引用

页数：7

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