Accurate adiabatic correction for the hydrogen molecule using the Born-Handy formula

被引：62

作者：

Cencek, W ^{[1
]}

Kutzelnigg, W ^{[1
]}

机构：

[1] ADAM MICKIEWICZ UNIV POZNAN,DEPT CHEM,PL-60780 POZNAN,POLAND

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 266卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(97)00017-1

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 adiabatic correction has been computed for the ground state of the hydrogen molecule at R = 1.4 bohr using the formula suggested by Handy - that avoids the specification of the relative coordinates - and Gaussian geminal wavefunctions. It is demonstrated that this method allows one to obtain easily very accurate results. The computed value for H-2 has an accuracy of 10(-4) cm(-1). (C) 1997 Published by Elsevier Science B.V.

引用

页码：383 / 387

页数：5

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