Second-order Green's function calculations of the ionization potential of a (H2)7 chain embedded in a homogeneous electric field |
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| Authors: | Michaël Deleuze Joseph Delhalle Barry T Pickup |
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| Institution: | (1) Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires Notre-Dame de la Paix, 61, rue de Bruxelles, B-5000 Namur, Belgium;(2) Department of Chemistry, The University, S3 7HF Sheffield, UK |
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| Abstract: | 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. |
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| Keywords: | Green's function Ionization potential Orbital relaxation Electron correlation Polarization |
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