The 4He trimer:: Structure and energetics of a very unusual molecule

被引:6
作者
Di Paola, C
Gianturco, FA
Delgado-Barrio, G
Miret-Artés, S
Villarreal, P
机构
[1] Univ Rome, Dept Chem, I-00185 Rome, Italy
[2] CSIC, Inst matemat & Fis Fundamental, E-28006 Madrid, Spain
关键词
helium clusters; two-body interaction potentials; diffusion Monte Carlo algorithm; Stochastic analysis; quantum chemistry; ab initio calculations;
D O I
10.1135/cccc20030001
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The He-4(3) weakly interacting system is analysed by constructing the full interaction as a sum of two-body (2B) potentials chosen among the most recent proposals from the literature. The spatial density distributions of the three bound atoms are obtained using a diffusion Monte Carlo (DMC) algorithm and a stochastic analysis under specific geometric constraints is carried out with the resulting densities in order to recover a more conventional structural picture for such floppy system. The total binding energies were obtained with the chosen potentials analysed in the present work, using the DMC algorithm, and are compared with previous published results. The ensuing spatial distributions are analysed in some detail to select the dominant structures from a conventional triangular description of this very floppy molecule.
引用
收藏
页码:1 / 22
页数:22
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