Direct versus indirect many-body methods for calculating vertical electron affinities: applications to F−, OH− , NH2−, CN−, Cl−, SH− and PH2−

✍ Scribed by J.V. Ortiz

• Book ID: 103025940
• Publisher: Elsevier Science
• Year: 1987
• Tongue: English
• Weight: 487 KB
• Volume: 136
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(87)80272-5

✦ Synopsis

Electron propagator theory (EPT) is applied to calculating vertical ionization energies of the anions F-, Cl-, OH-, SH-, NH,, PH,-and CN-. Third-order and outer valence approximation (OVA) quasiparticle calculations are compared with AMBPT( 4) (MBPT, many-body perturbation theory) results using the same basis sets. Agreement with experiment is satisfactory for EPT calculations except for F-and OH-, while the AMBPT treatments fail for CN-. EPT( OVA) estimates are reliable when the discrepancy between second-and third-order results is small. Computational aspects are discussed, showing relative merits of direct and indirect methods for evaluating electron binding energies.