期刊
CHEMICAL PHYSICS LETTERS
卷 320, 期 5-6, 页码 549-552出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(00)00303-1
关键词
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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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