ISSN:
1432-2234
Keywords:
Group symmetric localized orbital
;
Valence bond structure
;
Multiconfigurational correlation
;
Hybridization theory
;
Full optimized reaction space
;
Optimization of orbitals
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary The concept and generating method of optimum group symmetric localized molecular orbitals (OSLMOs) are proposed. The OSLMOs have strong points of orthogonality, equivalence and symmetry, and they are simultaneously as close to the classical VB structure as possible. By using the OSLMOs as one-electron orbitals the multiconfigurational correlation calculations are reduced. The scheme is also a valuable popularization and development to hybridization theory.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01113555
Permalink
