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Ab initio study of the He( 1 S)‐Li 2 (X̃, 1 ∑ g + ) interaction by the SCF and MP2 methods
Author(s) -
Matías M. A.,
Varandas A. J. C.
Publication year - 1987
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540080603
Subject(s) - ab initio , ab initio quantum chemistry methods , dipole , basis set , atomic physics , isotropy , electronic structure , chemistry , anisotropy , molecular physics , physics , computational chemistry , molecule , density functional theory , quantum mechanics , organic chemistry
Ab initio electronic structure calculations have been carried out for the He( 1 S)‐Li 2 (X̃, 1 ∑ g + ) interaction both by the single‐configuration SCF and correlated second‐order MP2 methods using an extended basis set. From these calculations, an estimate of the isotropic ( V 0 ) and first two anisotropic ( V 2 and V 4 ) terms of the He‐Li 2 potential surface has been obtained. An assessment of the leading induced‐dipole‐induced‐dipole dispersion energy is presented from the MP2 energies. Where possible, a comparison is made with previous unpublished ab initio calculations by Staemmler and Stahl using the CEPA method.