Rydberg-Valence Interactions in Monoolefins: Dispersing Electronic Properties in 1,1′-Bicyclohexylidene

Disentangling the embrace: Calculations on the electronic structure of 1,1′‐bicyclohexylidene (shown in the graphic) indicate that electronic coupling of the excited ππ* valence state with Rydberg states lies at the basis of the hitherto poorly understood presence of two low‐lying electronic states...

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Veröffentlicht in:	Chemphyschem 2003-01, Vol.4 (1), p.97-101
Hauptverfasser:	Rijkenberg, Rolf A., Buma, Wybren J., van Lenthe, Joop H., Jenneskens, Leonardus W., Schmal, Leonard P.
Format:	Artikel
Sprache:	eng
Schlagworte:	Ab initio calculations alkenes Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) electronic spectroscopy Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Intensities and shapes of molecular spectral lines and bands Molecular properties and interactions with photons oligo(cyclohexylidene)s Oscillator and band strengths, lifetimes, transition moments, and franck-condon factors Physics Rydberg-valence coupling
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Beschreibung
Zusammenfassung:	Disentangling the embrace: Calculations on the electronic structure of 1,1′‐bicyclohexylidene (shown in the graphic) indicate that electronic coupling of the excited ππ* valence state with Rydberg states lies at the basis of the hitherto poorly understood presence of two low‐lying electronic states with valencelike properties. States with similar characteristics are predicted for the entire class of monoolefins.
ISSN:	1439-4235 1439-7641
DOI:	10.1002/cphc.200390016