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Localized molecular orbital energies within the CNDO / BW formulation
Author(s) -
Tseng T. J.,
Whitehead M. A.
Publication year - 1982
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540030412
Subject(s) - cndo/2 , molecular orbital , atomic orbital , unitary transformation , fragment molecular orbital , operator (biology) , fock matrix , unitary state , transformation (genetics) , chemistry , non bonding orbital , matrix (chemical analysis) , work (physics) , computational chemistry , physics , molecular physics , fock space , molecule , quantum mechanics , gene , quantum , biochemistry , repressor , chromatography , political science , transcription factor , law , electron
Localized molecular orbital ( LMO ) energies obtained from the canonical molecular orbital ( CMO ) energies and unitary transformation or from the matrix of the Fock operator and the LMO s are described. The results for water and ethylene are given, and compared with earlier work of Wilhite and Whitten.