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Vertical ionization potential in hydrogen molecule with many-body Green's function method

✍ Scribed by Hiroshi Uehara; Takuma Itagaki

Book ID
104579873
Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
294 KB
Volume
18
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The many‐body Green's function method is applied to the vertical ionization potential of the hydrogen molecule. The ionization potential is calculated iteratively by expanding the self‐energy part up to third order. The effects of higher‐order correlation corrections and nondiagonal self‐energy elements on the solutions of the Dyson equation are examined with some techniques and approximations, by means of which a Koopmans' defect of 97.7% of the accurate value is obtained.

πŸ“œ SIMILAR VOLUMES

Application of many-body green's functio
Application of many-body green's functions to the calculation of molecular ionization potentials
✍ Per-olof Nerbrant πŸ“‚ Article πŸ“… 1975 πŸ› John Wiley and Sons 🌐 English βš– 621 KB

## Abstract We present a method for calculating the one‐particle Green's function for molecules. The scheme is essentially that proposed by Schneider and Taylor [1]. The Green's function is obtained through the Dyson equation. Closed expressions result by using the functional derivation technique t

Calculation of vertical ionization poten
Calculation of vertical ionization potentials using the one-body green's function: Ne, Mg and H2O
✍ H. Yamakawa; T. Aoyama; H. Ichikawa πŸ“‚ Article πŸ“… 1977 πŸ› Elsevier Science 🌐 English βš– 419 KB

The valence and core ionization potentials of Ne, Mg, and Hz0 have been calculated by using the one-body Green's function. The self-energy part WBS taken to include the second order and the w2dcpcndent terms, third order ita the perturbation.