A HIGHLY ACCURATE CALCULATION FOR THE ELECTRONIC STATES OF H-2(+) IN B-SPLINE BASIS

被引：5

作者：

CHEN, CC

CHANG, HP

HSUE, CS

机构：

[1] Department of Physics, National Tsing Hua University, Hsinchu

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 217卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(93)E1444-L

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：

B-spline basis is successfully applied in this study towards the Schrodinger equation of one-electron diatomic molecules in spheroidal coordinates. 14-figure accuracy was obtained for the eigen-energies of the lowest states of H-2(+) and HeH2+. Those results were compared with the best published results. The quadrupole moments of H-2(+) were also calculated by the eigenfunctions along with 13-figure accuracy having been achieved.

引用

页码：486 / 489

页数：4

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