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Valence‐bond calculations on ZNO and HGO using integrals computed through the semiempirical AM 1 method
Author(s) -
Sola Miquel,
Balcells Merce,
Duran Miquel,
Lledos Agusti,
Bertran Juan
Publication year - 1992
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.560440516
Subject(s) - basis set , atomic orbital , molecular orbital , diabatic , chemistry , valence (chemistry) , modern valence bond theory , valence bond theory , adiabatic process , slater type orbital , slater integrals , atomic physics , generalized valence bond , orbital overlap , computational chemistry , molecular physics , electron , quantum mechanics , physics , molecule , density functional theory
Valence‐bond calculations have been carried out on ZnO and HgO using a basis set of Slatertype atomic orbitals and the one‐ and two‐electron integrals as computed in the semiempirical AM 1 molecular orbital method. The zero differential overlap approximation has been used to calculate integrals between atomic orbital Slater determinants using the rules for matrix elements between determinants formed by orthogonal orbitals. Diabatic and adiabatic curves have been analyzed for the two systems, and results compared with molecular orbital AM 1 results. © 1992 John Wiley & Sons, Inc.