Premium
Electron propagator calculations on uracil and adenine ionization energies
Author(s) -
Dolgounitcheva O.,
Zakrzewski V. G.,
Ortiz J. V.
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/1097-461x(2000)80:4/5<831::aid-qua31>3.0.co;2-w
Subject(s) - propagator , uracil , ionization , chemistry , ionization energy , diagonal , valence (chemistry) , electron , atomic physics , spectral line , molecule , computational chemistry , physics , quantum mechanics , ion , mathematics , dna , biochemistry , geometry , organic chemistry
Electron propagator methods are applied to the calculation of uracil and 9H‐adenine photoelectron spectra. Two diagonal self‐energy approximations were used: the outer valence Green's function and partial third order. The latter method gives generally better agreement with experiment and is a promising tool for the calculation of ionization energies of biochemically significant molecules. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 80: 831–835, 2000