Integral transform gaussian wavefunctions for H-2(+)

被引：15

作者：

Yue, C. P. ^{[1
]}

Somorjai, R. L. ^{[1
]}

机构：

[1] Natl Res Council Canada, Div Chem, Ottawa, ON 7, Canada

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 5卷 / 08期

关键词：

D O I：

10.1016/0009-2614(70)85130-2

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 ground state energies of H-2(+) were calculated for the internuclear separations R = 1.0, 1.8, 2.0, 2.2, 3.0, 4.0 and 5.0 au. The integral transform gaussian functions k(V)(qr) were used as atomic orbitals. The results surpass corresponding results obtained with scaled 1s functions. The equilibrium internuclear separation was found to be at R = 1.97 au, with a total energy - 0.5896 au.

引用

页码：537 / 540

页数：4

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