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Similarity transformation of the ab initio density matrix
Author(s) -
Singh O. P.,
Yadav J. S.
Publication year - 1986
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.560290525
Subject(s) - bond length , bond order , ab initio , computational chemistry , chemistry , gaussian , ab initio quantum chemistry methods , molecule , molecular geometry , basis set , transformation (genetics) , density functional theory , biochemistry , organic chemistry , gene
Bond orders and hybrid populations have been calculated from the density matrix localized in molecular space using similarity transformation for some fluorobenzene with the minimal basis set using Gaussian series of program. The ab initio bond orders and hybrid populations have been compared with the semiempirical calculations on this set of molecules. Also, these bond orders have been used in Coulson's bond order‐bond length relationship to estimate bond lengths. The present calculations suggest that the qualitative predictions of molecular geometries are possible from these bond orders.