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Application of many-body green's functions to the calculation of molecular ionization potentials

✍ Scribed by Per-olof Nerbrant

Publisher: John Wiley and Sons
Year: 1975
Tongue: English
Weight: 621 KB
Volume: 9
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560090512

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✦ Synopsis

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 to truncate an infinite set of coupled equations. A physical interpretation of the approximation is given and a connection with the equations‐of‐motion method is pointed out. In a numerical application the ionization potentials are obtained for the molecules N~2~, H~2~O, NH~3~ and CH~4~.

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