ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560290525
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