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 vertical ionization potentials of model hydrogen chains have been calculated, in the framework of STO-3G and 4-31G bases, at the second-order level of the many-body Green's function theory. Compared to the second-order many-body perturbation theory, this approach provides a qualitative description of trends observed with orbital relaxation, pair removal, and pair relaxation effects when studying oligomeric systems of increasing size with varying bond length.
Zusätzliches Material:
6 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560410202
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