Molecular Schrodinger-Riccati calculations. Test for the hydrogen-ion molecule

被引：0
|
作者：
Fraga, S
de la Vega, JMG [1 ]
Fraga, ES
机构：
[1] Univ Alberta, Dept Chem, Edmonton, AB T6G 2G2, Canada
[2] Univ Autonoma Madrid, Dept Quim Fis Aplicada, E-28049 Madrid, Spain
[3] UCL, Dept Chem Engn, London WC1E 7JE, England
来源：
THEORETICAL CHEMISTRY ACCOUNTS | 2001年 / 106卷 / 06期
关键词：
Schrodinger-Riccati equation; hydrogen-ion molecule; local energy;
D O I：
暂无
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 hydrogen-ion molecule has been used as a test system for the application of the Schrodinger-Riccati formulation to molecular calculations. Some of the points discussed are the characteristics (quasicon-stancy of the local energies, size, number of points) of the sampling region to be chosen, the dependence on the starting function, the precision of the calculations, and the excellent behaviour of the predicted function (by comparison to an accurate function).
引用
收藏
页码：434 / 438
页数：5
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