Properties of selected diatomics using variational Monte Carlo methods

被引：2

作者：

Datta, S

Alexander, SA

Coldwell, RL

机构：

[1] SN Bose Natl Ctr Basic Sci, Kolkata 700098, W Bengal, India

[2] Univ Texas Pan Amer, Dept Phys & Geol, Edinburg, TX 78539 USA

[3] Univ Florida, Dept Phys, Gainesville, FL 32611 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2004年 / 120卷 / 08期

关键词：

D O I：

10.1063/1.1643351

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：

Using variational Monte Carlo and highly accurate trial wave functions optimized by Filippi and Umrigar, we calculate a number of molecular properties for the ground state of Li-2, Be-2, B-2, C-2, N-2, O-2, and F-2. This is the first time that many of these properties have been computed. (C) 2004 American Institute of Physics.

引用

页码：3642 / 3647

页数：6

共 43 条

[1]

ALEXANDER SA, 1992, INT J QUANTUM CHEM, P213

[2] High energy electron and X-ray scattering from atoms using Monte Carlo methods [J].