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A Green's function ab initio study of the outer valence ionization potentials of the simplest fulvenes, fulvalenes and spirenes
- 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.
- Subjects :
- Valence (chemistry)
Electronic correlation
Chemistry
Ab initio
Condensed Matter Physics
Biochemistry
Molecular physics
Spectral line
symbols.namesake
chemistry.chemical_compound
Computational chemistry
Green's function
Ionization
symbols
Physical and Theoretical Chemistry
Ionization energy
Fulvene
Subjects
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