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Modifications of virtual orbitals in the limited CI calculations for electron‐rich molecules
Author(s) -
Wasilewski J.,
Zelek S.,
Wierzbowska Malgorzata
Publication year - 1996
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/(sici)1097-461x(1996)60:5<1027::aid-qua9>3.0.co;2-2
Subject(s) - natural bond orbital , valence bond theory , atomic orbital , molecular orbital , linear combination of atomic orbitals , orbital hybridisation , molecular orbital theory , localized molecular orbitals , ionic bonding , chemistry , slater type orbital , molecular orbital diagram , basis set , molecule , atomic physics , molecular physics , electron , computational chemistry , physics , ion , density functional theory , quantum mechanics , organic chemistry
The efficiency of modified virtual orbitals (MVO) of ionic type and of approximate orthogonalized natural orbitals (ONO) in the CI‐SD calculations was studied for O 3 and SO 2 molecules and compared with the commonly used canonical virtual orbitals (CVOs). The systems studied represent a class of electron‐rich molecules, in which the number of valence electron pairs exceeds substantially the number of formal chemical bonds. We found that the modified orbitals of the types studied appear to be less effective for these systems than in the similar calculations for the AH n type molecules. Physical reasons for this difference were discussed. The evolution of spatial properties of virtual orbitals within the modification process was analyzed. © 1996 John Wiley & Sons, Inc.