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Webinar Series:
Exploring Chemistry with Q-Chem
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Computationally Efficient Approaches to Vibronic Electronic and Resonant Raman Scattering Spectra
Presented by
WanZhen Liang, Xiamen University
6:00 p.m. PDT, July 28,
2021
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Abstract:
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 the inclusion of the mode-mixing, Frank–Condon and Herzberg–Teller effects. Compared to the 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.
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Presenter: Dr.
WanZhen Liang
WanZhen Liang received B.S. (1987) from Southwest University, an M.S. degree (1990) from Sichuan University, and a Ph.D. (2001) from the University of Hong Kong (HKU), China. Following postdoctoral studies at the University of California, Berkeley, she joined the University of Science & Technology of China as a professor (2003-2011). In 2012 she moved to Xiamen University. Currently, she is a Mingjiang Scholar Professor of Chemistry at Xiamen University, a member of the Theoretical Chemistry Committee of the Chinese Chemical Society, and a board member of APATCC.
WanZhen Liang’s main research activities have been devoted to investigating the structures and dynamics of complex systems by developing and applying the novel electronic structure theory and quantum dynamics methods as well as numerical algorithms.
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