Benchmark calculations for He2+ and LiH molecules using explicitly correlated Gaussian functions

被引：60

作者：

Cencek, W

Rychlewski, J

机构：

[1] Adam Mickiewicz Univ, Dept Chem, Quantum Chem Grp, PL-60780 Poznan, Poland

[2] Poznan Supercomp & Networking Ctr, PL-61712 Poznan, Poland

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 320卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(00)00303-1

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：

Explicitly correlated Gaussian (ECG) functions with carefully optimized non-linear parameters are used to calculate the electronic energies of He-2(+) and LiH at their equilibrium internuclear distances. The obtained variational upper bounds (-4.99464392 and -8.070538 hartree, respectively) are the lowest reported to date. By extrapolating results obtained with various expansion lengths, the estimations of the Born-Oppenheimer limits are made. (C) 2000 Elsevier Science B.V. All rights reserved.

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页码：549 / 552

页数：4

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