Vibronic interaction in the lower electronic states of benzene
- 1 January 1967
- journal article
- research article
- Published by Informa UK Limited in Molecular Physics
- Vol. 13 (4), 301-321
- https://doi.org/10.1080/00268976700101151
Abstract
In the present paper the pseudo Jahn-Teller interaction between the four lower electronic states of benzene is considered, with special reference to the mixing of the 3 B 1u and 3 E 1u states through the e 2g carbon-carbon stretching mode. First a review is given of the pioneering work of Liehr on the static problem, where the ‘electronic Hamiltonian’ is solved as a function of fixed nuclear coordinates. Results of a specific calculation are presented. Subsequently, the equations for the vibronic problem are set up by generalizing the methods proposed by Moffitt et al. and Longuet-Higgins et al. for the dynamic Jahn-Teller effect. These equations are then solved in the first (‘pseudo-cylindrical’) approximation in which only the strong coupling linear in the displacements between the B 1u and E 1u states is considered. The results are discussed with reference to known properties of the phosphorescent state of benzene.Keywords
This publication has 28 references indexed in Scilit:
- On Perturbation Calculations for the -Electrons and their Application to Bond Length Reconsiderations in Aromatic HydrocarbonsProceedings of the Physical Society, 1961
- Semiempirical Theory of Vibronic Interactions in Some Simple Conjugated HydrocarbonsReviews of Modern Physics, 1960
- The alternation of bond lengths in long conjugated chain moleculesProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1959
- Configurational Instability of Degenerate Electronic StatesPhysical Review B, 1957
- The force field, vibration frequencies, normal co-ordinates, infra-red and Raman intensities for benzenePhilosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences, 1955
- The Electronic Spectra of Cata-Condensed HydrocarbonsThe Journal of Chemical Physics, 1954
- Phosphorescence and the Triplet StateJournal of the American Chemical Society, 1944
- Calculations of the Lower Excited Levels of BenzeneThe Journal of Chemical Physics, 1938
- The electronic structure of some polyenes and aromatic molecules I–The nature of the links by the method of molecular orbitalsProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1937
- The Normal Modes and Frequencies of Vibration of the Regular Plane Hexagon Model of the Benzene MoleculePhysical Review B, 1934