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Your search keyword '"Valle, F. J."' showing total 2 results
Start Over Author "Valle, F. J." Topic quasimolecules
2 results on '"Valle, F. J."'

1. The polarization-function counterpoise method. An application of the diagrammatic perturbation theory to the He–H2 molecule in the region of the van der Waals minimum.

Author

Olivares del Valle, F. J., Tolosa, S., Ojalvo, E. A., and Esperilla, J. J.

Subjects
*PERTURBATION theory, *QUASIMOLECULES, *SELF-consistent field theory, *ELECTRONS
Abstract

The results of the calculation on the C∞v He–H2 van der Waals molecule by employing the diagrammatic many-body theory to treat the electron correlation effects are reported in this paper. The use of the partial counterpoise method to compute the self-consistent field (SCF) and correlation energies, when a moderate basis set is employed, may lead to a reliable description of the potential curve for the van der Waals (VDW) system. [ABSTRACT FROM AUTHOR]

Published
1986
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2. About the overestimation of the basis set superposition error on interaction energy calculations for van der Waals systems.

Author

Olivares del Valle, F. J., Tolosa, S., Esperilla, J. J., Ojalvo, E. A., and Requena, A.

Subjects
*POTENTIAL energy surfaces, *NOBLE gases, *SUPERPOSITION principle (Physics), *QUASIMOLECULES
Abstract

A procedure to estimate the basis set superposition error is proposed avoiding the overestimation of the counterpoise correction in the van der Waals interactions. Numerical calculations were carried out in the Ne ··· Ne complex at the SCF level. [ABSTRACT FROM AUTHOR]

Published
1986
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