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:
A self-consistent perturbation theory is derived in the framework of Roothaan's MOLCAO procedure for closed shell systems. Contrary to previous investigations which have considered only one particle perturbations, two particle perturbation operators are considered. Expressions for the first-order density matrix and first- and second-order energy corrections are obtained. A diagram formulation of the complete perturbation expansion is presented.The results are applied to the treatment of the intermolecular interaction problem. The interaction energy is represented as a sum of several contributions: Coulomb, exchange, resonance, polarization and exchange repulsion. A semi-empirical version of the theory is suggested which explicitly involves all the physically significant energy terms and may be useful for the investigation of complex systems.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560060317
