ACCURATE NONRELATIVISTIC EXPECTATION VALUES FOR H2+

被引：23

作者：

BABB, JF ^{[1
]}

SHERTZER, J ^{[1
]}

机构：

[1] COLL HOLY CROSS,WORCESTER,MA 01610

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 189卷 / 03期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(92)85141-V

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：

Two separate approaches (a perturbation theory which extends the Born-Oppenheimer approximation of molecular physics and finite element analysis of the three body Coulomb problem) are used to solve the nonrelativistic Schrodinger equation for the hydrogen molecular ion ground state. For both approaches, expectation values are calculated for the bond length, the rotational constant, the permanent quadrupole moment, the Fermi contact parameter, and other operators. These results are compared with "nonadiabatic" variational results, where available.

引用

页码：287 / 290

页数：4

共 12 条

[1] ELECTRON-NUCLEAR COUPLING IN THE HYPERFINE-STRUCTURE OF THE HYDROGEN MOLECULAR ION [J].