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The first‐row hydrides and influences of orbital scaling on formally charged valence bond structures
Author(s) -
Norbeck J. M.,
Gallup G. A.
Publication year - 2009
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.560070721
Subject(s) - scaling , wave function , atomic orbital , valence (chemistry) , basis set , chemistry , valence bond theory , atomic physics , modern valence bond theory , generalized valence bond , polar , atom (system on chip) , molecular orbital , molecular physics , molecule , computational chemistry , physics , quantum mechanics , mathematics , geometry , density functional theory , organic chemistry , computer science , embedded system , electron
A new technique has been used to make valence‐bond calculations of the ground states of the hydrides of the first‐row elements in their equilibrium geometries. A minimal atomic orbital basis set was used and the calculation was done with the orbitals scaled to their best atom value and also optimally scaled in the molecule. It was found that the amount of polar character contained in the calculated wave function varies strongly with the scaling. The direction of variance depends on the molecule in question. A set of restricted calculations with the configurations selected by an automatic method have also been done. The polarity of these wave functions is also calculated for comparison with the full valence‐shell VB calculations.