ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
The applicability of the finite-order many-body perturbation theory to the electron correlation problem in extended one-dimensional systems is examined. The cyclic polyenes CNHN, N = 4ν + 2, ν = 1, 2, …, with the DNh geometry as described by both the Pariser-Parr-Pople and Hubbard Hamiltonians, are employed to model the metallic-like one-dimensional systems. The second-order perturbation theory contributions to the correlation energy are obtained with three different partitionings of the Hamiltonian (Hückel, M⊘ller-Plesset, and Epstein-Nesbet). The third- and fourth-order contributions are also calculated in special cases. A comparison with other methods is given wherever available. For the Hubbard Hamiltonian the asymptotic behavior of the perturbation theory expansion is examined numerically. It is shown that the finite-order perturbation expansion can provide reliable results for the correlation energy of one-dimensional systems even in the correlation region which corresponds to the spectroscopically determined physical value of the coupling constant.
Zusätzliches Material:
10 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560240614
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