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 Rayleigh-Schrödinger perturbation theory for a localized nonorthogonal basis of three-center bonding and antibonding orbitals is examined up to fourth order. Results are reported utilizing the Hückel and Pariser-Parr-Pople model Hamiltonians and compared with those determined from the two-center bonding model and with exact results when they are known. The three-center bond model is found to be especially useful in the treatment of delocalized systems in which the slow convergence of the two-center bonding schemes leads to ambiguities in the relative energies of identical conformations as well as incorrect geometry predictions.
Additional Material:
4 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560260840
