Theoretical Interpretation of the Fluorescence Spectra of Toluene and P- Cresol
Abstract
The fluorescence spectra of toluene and p-cresol from ab initio calculations were interpreted on the ground states and the lowest excited singlet states of the two molecules. Determination was made on the energy minima and the optimized geometries of the ground states and the lowest excited singlet states from 4 in 4 CASSCF computations using 6-31G basis set. Also computed was the vibrational frequencies of both molecules in the two states. It is believed that this work constitutes the first complete calculation of the vibrational spectra of both ground and excited states of aromatic molecules.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jul 01, 1994
- Accession Number
- ADA284314
Entities
People
- Hendrik F. Hameka
- James O. Jensen
Organizations
- Battelle Memorial Institute