Electron propagator theory and application

Ricardo Longo, Benoît Champagne, Yngve Öhrn

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Résumé

The electron propagator theory is presented with somewhat of a historical perspective and the working equations are developed with the aim of taking advantage of molecular point group symmetry. A new electron propagator code, the vectorized electron propagator program (VEP), is introduced without full details about its structure and capabilities (such details are being published elsewhere). Applications to the (UV) photoelectron spectra of some donor-acceptor complexes of borane with carbon monoxide and water are presented at the level of second-order theory as an illustration of the theory and the VEP code.

langue originaleAnglais
Pages (de - à)397-419
Nombre de pages23
journalTheoretica Chimica Acta
Volume90
Numéro de publication5-6
Les DOIs
Etat de la publicationPublié - 1 mars 1995

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