In this study, we investigate interference between several excited electronic states in resonance enhanced vibrational Raman optical activity (RROA) spectra. A gradient Franck–Condon model for the excited-state potential energy surface is applied in order to include vibronic effects in the description of the RROA intensities. Both sum-over-states and time-dependent expressions for the RROA intensities in case of close-lying excited states are given. As an example, we compare the calculated RROA and resonance Raman spectra of -naproxen- to the experimental ones. Subsequently, we examine the excitation profiles of -naproxen and study the vibration at in more detail in order to demonstrate how the consideration of a second excited electronic state can lead to significant changes in the RROA intensities.
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Research Article| January 28 2010
Enhancement and de-enhancement effects in vibrational resonance Raman optical activity
Sandra Luber, Johannes Neugebauer, Markus Reiher; Enhancement and de-enhancement effects in vibrational resonance Raman optical activity. J. Chem. Phys. 28 January 2010; 132 (4): 044113. https://doi.org/10.1063/1.3300069
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