ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The ground states of atoms and molecules Li-, Be, LiH, LiH2-, and Li2 have been calculated using the n-electron wave functions built up with two kinds of geminals. As a comparison, the above systems have been calculated with the Hartree-Fock self-consistent field and the multi-configuration self-consistent field method as well. The results show that the wave functions in this work are capable of describing the electron correlations, and both kinds of geminals can be taken as a starting point in building up n-electron ground states.
Additional Material:
8 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560430211