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
收藏
页码：3642 / 3647
页数：6
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