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:
By expanding the wave function of a system of N particles in terms of products of functions of one and (N-1) particles, the one-particle, nonlocal operator F̂EKT (extended Koopmans' theorem) is determined. It is shown that although this operator is nonhermitian, its eigenvalues and eigenfunctions represent the ionization energies and occupied orbitals, respectively. The eigenfunctions of F̂EKT are the one-particle functions that enter into the expansion of the wave function of the system as partners of the (N-1)-particle wave functions. The eingenvalues are also one-particle energies that, multipled by the orbital occupancy probalities, enter the expression for the total N-particle energy of the system.
Additional Material:
7 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560310604
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