ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The Dyson equation and Green's function formalism map the problem of N electrons in the Born-Oppenheimer nuclear field into a one-electron Schrödinger equation problem in quantum chemistry. The mass operator contains the information about electron correlation, and the ground-state energy, electron affinity, and ionization energy of a molecular system. This pseudopotential approach is combined with the random-phase approximation (RPA) method to give a model with spontaneous symmetry breaking, where the relevant features are incorporated in a transparent way. An effective potential is developed consisting of a Hartree-Fock solution with auxiliary fields to probe for deformation instabilities. The model is then connected to a closely related perturbative propagator approach and linked with the configuration interaction formalism. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 9-17, 1997
Type of Medium:
Electronic Resource
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