We present a method of modeling vibrational resonance Raman scattering (RRS) spectra of isolated and solvated systems with the inclusion of Franck-Condon (FC) and Herzberg-Teller (HT) effects and a full account for possible differences between the harmonic potential energy surfaces of the initial and resonant electronic states. It describes fundamentals, overtones, and combination bands and computes the RRS spectrum as a two-dimensional function of the incident and scattered frequencies. The theoretical foundations of the method are described and the differences w.ith other currently available methodologies are outlined. Applications to the phenoxyl radical in the gas phase and indolinedimethine-malononitrile (IDMN) in acetonitrile and cyclohexane solution are reported, as well as comparisons with available experimental data
Efficient time-independent method for the calculation of resonance Raman spectra in sizeable molecules including Duschinsky and Herzberg-Teller effects
Santoro F;Barone V
2011
Abstract
We present a method of modeling vibrational resonance Raman scattering (RRS) spectra of isolated and solvated systems with the inclusion of Franck-Condon (FC) and Herzberg-Teller (HT) effects and a full account for possible differences between the harmonic potential energy surfaces of the initial and resonant electronic states. It describes fundamentals, overtones, and combination bands and computes the RRS spectrum as a two-dimensional function of the incident and scattered frequencies. The theoretical foundations of the method are described and the differences w.ith other currently available methodologies are outlined. Applications to the phenoxyl radical in the gas phase and indolinedimethine-malononitrile (IDMN) in acetonitrile and cyclohexane solution are reported, as well as comparisons with available experimental dataI documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
