Authors
Citation
W. Cencek et J. Rychlewski, Benchmark calculations for He-2(+) and LiH molecules using explicitly correlated Gaussian functions, CHEM P LETT, 320(5-6), 2000, pp. 549-552
Citations number
20
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614
→ ACNP
Volume
320
Issue
5-6
Year of publication
2000
Pages
549 - 552
Database
ISI
SICI code
0009-2614(20000414)320:5-6<549:BCFHAL>2.0.ZU;2-1
Abstract
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 variatio
nal upper bounds (-4.99464392 and -8.070538 hartree, respectively) are the
lowest reported to date. By extrapolating results obtained with various exp
ansion lengths, the estimations of the Born-Oppenheimer limits are made. (C
) 2000 Elsevier Science B.V. All rights reserved.