Potential energy surface for spin-polarized rubidium trimer

被引：12
|
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]
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页数：7
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