Quantum Monte Carlo with model potentials for molecules

被引：2

作者：

Yoshida, T ^{[1
]}

Miyako, G ^{[1
]}

机构：

[1] Shonan Inst Technol, Fujisawa, Kanagawa 251, Japan

来源：

JOURNAL OF CHEMICAL PHYSICS | 1998年 / 108卷 / 19期

关键词：

D O I：

10.1063/1.476244

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：

The diffusion quantum Monte Carlo (QMC) method simulating the Green's function to quadratic accuracy combined with ab initio core model potentials (MP) is applied to molecular calculations. The dissociation energies of the CO, HCl, Na-2, and K-2 molecules are estimated. The results are found to be in very good agreement with the corresponding experimental values. (C) 1998 American Institute of Physics.

引用

页码：8059 / 8061

页数：3

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