화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.100, No.26, 10869-10874, 1996
Ab-Initio Study of the Low-Lying Electronic States of Indene
An ab initio calculation of the properties of the ground state and some low-lying electronic states of indene is reported. The results are compared with experimental data obtained by infrared and Raman spectroscopy, and with a recent fluorescence and resonance enhanced multiphoton ionization spectra obtained in a supersonic jet. The results show that the configuration interaction singles method can be used as a good approximation to calculate the molecular frequencies of the electronically excited states. It is found that as in other small aromatic molecules, the frequencies of out-of-plane modes tend to decrease, while those of in-plane ones are not changed significantly, except for a Kekule type vibration, that shows a dramatic increase in the S-1 state. In contrast with the S-1 state, which is found to be bound, the S-2 State is reactive. This is compatible with the diffuse absorption spectrum and the photochemical activity of this state. These results are compared with a similar recent study of styrene.