The Shape and Hamiltonian Consistent (SHC) effective potentials

Anthony K. Rappé; Terry A. Smedley; William A. Goddard

doi:10.1021/j150612a012

The Shape and Hamiltonian Consistent (SHC) effective potentials

Anthony K. Rappé
, Terry A. Smedley
, William A. Goddard

California Institute of Technology
Grays Harbor Division

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

Résumé

A new method of replacing core electrons by effective potentials is described. In this approach one assures that (a) the long-range shape of the valence orbital and (b) the average valence-valence part of the SCF Hamiltonians are both unchanged. The resulting Shape and Hamiltonian Consistent (SHC) potentials are reported for Mg, Al, Si, P, S, and Cl. These potentials lead to more accurate descriptions of molecular wave functions.

langue originale	Anglais
Pages (de - à)	1662-1666
Nombre de pages	5
journal	Journal of Physical Chemistry
Volume	85
Numéro de publication	12
Les DOIs	https://doi.org/10.1021/j150612a012
état	Publié - 1 janv. 1981
Modification externe	Oui

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10.1021/j150612a012

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title = "The Shape and Hamiltonian Consistent (SHC) effective potentials",

abstract = "A new method of replacing core electrons by effective potentials is described. In this approach one assures that (a) the long-range shape of the valence orbital and (b) the average valence-valence part of the SCF Hamiltonians are both unchanged. The resulting Shape and Hamiltonian Consistent (SHC) potentials are reported for Mg, Al, Si, P, S, and Cl. These potentials lead to more accurate descriptions of molecular wave functions.",

author = "Rapp{\'e}, \{Anthony K.\} and Smedley, \{Terry A.\} and Goddard, \{William A.\}",

year = "1981",

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AU - Rappé, Anthony K.

AU - Smedley, Terry A.

AU - Goddard, William A.

PY - 1981/1/1

Y1 - 1981/1/1

N2 - A new method of replacing core electrons by effective potentials is described. In this approach one assures that (a) the long-range shape of the valence orbital and (b) the average valence-valence part of the SCF Hamiltonians are both unchanged. The resulting Shape and Hamiltonian Consistent (SHC) potentials are reported for Mg, Al, Si, P, S, and Cl. These potentials lead to more accurate descriptions of molecular wave functions.

AB - A new method of replacing core electrons by effective potentials is described. In this approach one assures that (a) the long-range shape of the valence orbital and (b) the average valence-valence part of the SCF Hamiltonians are both unchanged. The resulting Shape and Hamiltonian Consistent (SHC) potentials are reported for Mg, Al, Si, P, S, and Cl. These potentials lead to more accurate descriptions of molecular wave functions.

U2 - 10.1021/j150612a012

DO - 10.1021/j150612a012

M3 - Article

AN - SCOPUS:0001291611

SN - 0022-3654

VL - 85

SP - 1662

EP - 1666

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

IS - 12

ER -

The Shape and Hamiltonian Consistent (SHC) effective potentials

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