ISSN:
1432-2234
Keywords:
Green's function
;
Ionization potential
;
Orbital relaxation
;
Electron correlation
;
Polarization
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary The vertical ionization potential and the related pole strength of a model alternant chain of 14 hydrogen atoms subject to a homogeneous electric field, parallel to the chain and of increasing intensity are calculated, in the framework of a 6–31G** basis set, at the second-order level of the many-body Green's function theory. Trends observed with orbital relaxation, pair removal and pair relaxation effects are interpreted in terms of deformations of the electron density.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01113261
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