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A Green's function ab initio study of the outer valence ionization potentials of the simplest fulvenes, fulvalenes and spirenes

Authors :
V. Galasso
Galasso, Vinicio
Source :
Journal of Molecular Structure: THEOCHEM. 257:181-188
Publication Year :
1992
Publisher :
Elsevier BV, 1992.

Abstract

Non-empirical calculations using the outer valence Green function (OVGF) approach, which incorporates the main portion of electron correlation and reorganization effects, are reported for the vertical ionization potentials of tria-, penta- and hepta-fulvene, tria-, pentatria-, penta- and heptapenta-fulvalene, spiropentadiene, spiroheptatriene and spirononatetraene. The results provide an overall interpretation of the salient features in the photoelectron spectra.

Details

ISSN :
01661280
Volume :
257
Database :
OpenAIRE
Journal :
Journal of Molecular Structure: THEOCHEM
Accession number :
edsair.doi.dedup.....22a300e7e52146570d19aea58db9579e
Full Text :
https://doi.org/10.1016/0166-1280(92)87189-7