Chemical Reactivity at Low Temperatures: From Potential Energy Surfaces to Rate Coefficients
Abstract:The understanding of low-temperature reactivity requires an accurate description of the underlying potential energy surface and the corresponding dynamics. At low temperatures, quantum effects such as zero-point energy, tunneling, and resonances becomes particularly important. In addition, many such reactions are not statistical, and as a result dynamical corrections are important. For these reasons, accurate theoretical prediction of low-temperature rate coefficients from the first principles is rather challenging. In this talk, we describe our recent efforts in developing highly accurate ab initio based potential energy surfaces for barrierless complex-forming systems and in computing low-temperature rate coefficients and product branching ratios for ion-molecule and neutral-neutral reactions. Biosketch：Prof. Hua Guo received his Master degree from Sichuan University in 1985 and finished PhD program at University of Sussex in 1988. After working with Prof. G. Schatz as a Postdoctoral Fellow from 1988-1990, he became an Assistant Professor at University of Toledo from 1990-1995, and promoted to Associate Professor since 1995. In 1998, he move to University of New Mexico became a full Professor in 2001. He was honored as Distinguished Professor (since 2015) and elected to American Physical Society (APS) Fellow (2013). Since 2016, He became a Senior Editor of J. Phys. Chem. A/B/C. Prof. Guo has published ~450 papers with over 13000 citations and an H-index of 57. His interests focus on (1) Theoretical and computational studies of electronic and vibrational spectra; (2) Reaction dynamics of polyatomic molecular systems; (3) Mechanisms and dynamics of surface reactions to heterogeneous catalysis.