Theoretical Interpretation of the Fluorescence Spectra of Toluene and P- Cresol
Final rept. Apr-Aug 1993
BATTELLE MEMORIAL INST COLUMBUS OH
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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.
- Organic Chemistry
- Atomic and Molecular Physics and Spectroscopy
- Quantum Theory and Relativity