Vibronic Coupling. IV. Trimers and Trigonal Molecules
- 1 February 1967
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 46 (3) , 1019-1028
- https://doi.org/10.1063/1.1840763
Abstract
The mathematical treatment of vibronic coupling in trimers and in benzene is presented. The vibronic matrix is diagonalized by computer methods for weak, intermediate, and strong coupling limits. Perturbation solutions in the two cases, ε≫1≫λ2 and ε≪1≪λ2 are presented. The first case is shown to be analogous to the Jahn—Teller case. Calculated spectra and vibronic probability densities are presented. The values of ε and λ for the real systems, barrelene, triquinacene, and benzene are estimated, and the systems are classified as strong, weak, and intermediate coupling, respectively. This method gives qualitative agreement with the observed benzene spectrum.Keywords
This publication has 23 references indexed in Scilit:
- Vibronic Coupling in ESR Spectra of Triplet States in Molecules: Temperature EffectsThe Journal of Chemical Physics, 1966
- Vibronic Interaction of Nearly Degenerate States in Substituted Benzene AnionsThe Journal of Chemical Physics, 1965
- TriquinaceneJournal of the American Chemical Society, 1964
- BICYCLO[2,2,2]-2,5,7-OCTATRIENE (BARRELENE), A UNIQUE CYCLIC SIX ELECTRON PI SYSTEMJournal of the American Chemical Society, 1960
- The alternation of bond lengths in long conjugated chain moleculesProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1959
- ENERGY TRANSFER IN MOLECULAR CRYSTALS AND IN DOUBLE MOLECULESCanadian Journal of Chemistry, 1958
- The Intensities of the Symmetry-forbidden Electronic Bands of BenzeneProceedings of the Physical Society. Section A, 1956
- Far Ultraviolet Absorption Spectra of Ethylene and Ethylene-d4The Journal of Chemical Physics, 1955
- 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