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:
An effective Hamiltonian for open-shell molecular systems is constructed. The unrestricted Hartree-Fock orbitals are applied as a basis set of one-particle functions. This effective Hamiltonian is determined as a simple product of the original total Hamiltonian and the spin annihilator. The second-quantization formalism and the Feynman-Goldstone diagrammatic technique are used. The resulting effective hamiltonian is composed of zero- to four-particle terms. A possibility of applying the nondegenerate diagrammatic perturbation theory constructed over this effective Hamiltonian is discussed.
Additional Material:
8 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560210310
