MANY-ELECTRON EXPLICITLY CORRELATED GAUSSIAN FUNCTIONS .2. GROUND-STATE OF THE HELIUM MOLECULAR ION HE-2(+)

被引：85

作者：

CENCEK, W

RYCHLEWSKI, J

机构：

[1] Department of Chemistry, Adam Mickiewicz University, 60-780 Poznań

来源：

JOURNAL OF CHEMICAL PHYSICS | 1995年 / 102卷 / 06期

关键词：

D O I：

10.1063/1.468682

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：

Explicitly correlated Gaussian functions have been used to compute variationally the Born-Oppenheimer (B-O) potential energy curve for the ground 2Σu+ state of He2+. The energy values are much lower than all previously reported over the whole range of the internuclear distance R. The strict lower bound for the binding energy De amounts to 2.4730 eV and the true value (within the B-O approximation) is estimated to be 2.4742±0.0006 eV. © 1995 American Institute of Physics.

引用

页码：2533 / 2538

页数：6

共 15 条

[1] ADIABATIC CALCULATIONS AND PROPERTIES OF THE HE-2(+) MOLECULAR ION [J].