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Scaled single‐zeta basis set for use with a silicon effective potential: Generalized valence bond description of disilane
Author(s) -
Moskowitz Jules W.,
Topiol Sid,
Snyder Lawrence C.,
Ratner Mark A.
Publication year - 1981
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560190112
Subject(s) - disilane , valence (chemistry) , basis set , chemistry , computation , valence bond theory , basis (linear algebra) , computational chemistry , molecule , silicon , electronic structure , chemical physics , molecular physics , atomic physics , physics , mathematics , density functional theory , algorithm , organic chemistry , geometry , molecular orbital
A compact and efficient scaled single‐zeta basis set has been developed for use in conjunction with the coreless Hartree–Fock silicon effective potential. The scale factors were determined by minimizing the electronic energy of the disilane molecule. Based upon a generalized valence bond computation using this basis, we conclude that the classical concept of localized σ bonds is adequate to fully explain the electronic structure of disilane in analogy to the ethane molecule.