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Electron propagator theory of conformational effects on anisole and thioanisole photoelectron spectra
Author(s) -
Dolgounitcheva O.,
Zakrzewski V. G.,
Ortiz J. V.,
Ratovski G. V.
Publication year - 1998
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/(sici)1097-461x(1998)70:4/5<1037::aid-qua51>3.0.co;2-z
Subject(s) - thioanisole , anisole , chemistry , propagator , valence (chemistry) , spectral line , computational chemistry , quantum mechanics , physics , biochemistry , organic chemistry , catalysis
Electron propagator calculations in two diagonal self‐energy approximations, partial third order and the outer valence Green/s function, are employed in interpretation of the photoelectron spectra of anisole and thioanisole. Major features of the spectra are accurately predicted and are associated to canonical molecular orbitals. Contributions from planar and orthogonal rotational structures are responsible for minor features of the spectra that are dependent on temperature. Correlation effects are large and change the order of final states in thioanisole. Partial third‐order calculations are more accurate than outer valence Green/s function results. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 1037–1043, 1998