Webinar 54 by WanZhen Liang: Computationally Efficent Approaches to Vibronic Electronic and Resonant Raman Scattering Spectra

Register here: https://register.gotowebinar.com/register/3524096811537695503


The molecular structure-property relationship can be reliably revealed by the vibrationally-resolved electronic absorption and emission spectra, and the resonance Raman scattering (RRS) spectra, which involve simultaneous changes in the molecular vibrational and electronic states. Quantitative calculations of these spectra need to combine both the electronic structure theories and quantum dynamics methods. In this talk, at first I summarize the time-dependent correlation function approach to efficiently calculate the vibrationally-resolved spectra including one-photon absorption, emission and RRS spectra with inclusion of the mode-mixing, Frank–Condon and Herzberg–Teller effects. Compared to sum-of-state method, this time-dependent approach avoids truncation and summation over the large number of intermediate vibrational states, and thus has high accuracy and efficiency. Then, I introduce the analytic energy derivative approaches for the TDDFT excited state to calculate the structure parameters, such as the excited-state geometries, harmonic vibrational frequencies and the nuclear derivatives of transition dipole moments,etc. To demonstrate the computational accuracy and efficiency, finally I show the calculated spectra of several radicals and organic molecules.