The vibronic coupling between the lowest unoccupied molecular orbital (LUMO) and molecular vibrations is calculated and analyzed with respect to a series of acenes. The Raman active C-C stretching modes of 1400-1600cm-1 have large coupling constants in small acenes, while both low Raman active modes of 200-300cm-1 and C-C stretching modes of 1400-1600cm-1 play an important role in the electron-phonon coupling in large acenes. The possible superconducting transition temperatures of the monoanions of benzene (C6H6) and acenes are roughly estimated, on the basis of the hypothesis that vibronic interactions between the LUMO and intramolecular vibrations would play an essential role in the occurrence of superconductivity in these molecules.
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering
- Metals and Alloys
- Materials Chemistry