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:
The history of important developments in the theory of hybrid bond orbitals and its application in valence-bond theory is reviewed. One of the salient points, the bond strength of a hybrid orbital, is defined as the value of the angular part of the orbital along the bond direction. Characteristic bond angles corresponding to maxima in the bond strength are presented for various basis sets. In order to alleviate computational difficulties in determining the bond strength for complex systems, an approximation to it, the pair-defect-sum approximation, is described. The results of an exhaustive test of the validity of this approximation are presented. Applicaitions of these ideas to coordinate chemistry are provided. Finally, the case is made for the continued viability of valence-bond theory in this age of omnipresent computer terminals.
Additional Material:
17 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560230316
