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Manifestation of conical intersections in resonance Raman intensities

Chowdary, Praveen D and Umapathy, Siva (2010) Manifestation of conical intersections in resonance Raman intensities. In: Journal of Raman Spectroscopy, 41 (3). pp. 310-319.

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Official URL: http://www3.interscience.wiley.com/journal/1225935...

Abstract

This paper deals with the manifestations of conical intersections (CIs), unequivocal spectroscopic signatures of which are still elusive, in the resonance Raman intensities. In particular, the results of our calculations on the `two state-two vibrational mode' and the `two state-three vibrational mode' models are presented. The models comprise two excited states of different spatial symmetry, one bright and one dark, which are coupled by a nontotally symmetric mode while the energy gap between them is tuned by one/two totally symmetric modes. Time dependent theory for vibronically coupled states is employed for the calculation and analysis of Raman excitation profiles (REPs). The manifestation of intersections in REPs is studied by extensive modelm calculations and the results of two specific models are presented. Themfeasibility of using REPs to probe the role of CIs in polyatomic systems is ascertained by multimode calculations on two polyatomic systems viz., pyrazine and trans-azobenzene. The study also notes the importance of the pump excitation wavelength dependence in a femtosecond time-resolved experiment probing the intersection-induced nonadiabatic dynamics. Copyright (C) 2009 John Wiley & Sons, Ltd.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to John Wiley and Sons.
Keywords: resonance Raman; conical intersections; nonadiabatic processes;femtosecond dynamics; Raman excitation profile
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 07 Jun 2010 10:10
Last Modified: 19 Sep 2010 06:01
URI: http://eprints.iisc.ernet.in/id/eprint/27443

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