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Simple technique to obtain correlated energy curves: LiH calculations (1981)

Moscardó, Federico ; Delgado-Barrio, Gerardo

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 19 (1981), S. 1-10

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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 possibility of applying the half-projected Hartree-Fock method together with the Coulomb hole model to obtain cofrelated potential-energy curves is investigated. Here we report calculations performed on the LiH molecule. The results show that this combined technique can provide potential curves very near to the experimental ones with a similar effort to that involved in the Hartree-Fock calculations.

Additional Material: 3 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560190102

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