We are interested in theoretical and computational studies of electronic and vibrational spectra and reaction dynamics of polyatomic molecular systems. These molecular systems are prevalent in gaseous environments such as interstellar clouds, atmospheres, and in combustion. We develop and apply quantum mechanical solutions to understand these fundamental processes.
We are also interested in studying reactions on surfaces. Using various theoretical tools, we investigate the mechanisms and dynamics of surface reactions related to heterogeneous catalysis, particularly those involved in energy conversion.
1. B. Jiang and H. Guo, J. Am. Chem. Soc., 135, 15251 (2013), Transition-state control of mode/bond selectivity and product energy disposal. The X + H2O (X=H, F, O(3P), and Cl) reactions.
2. A. Whitehill, C. Xie, X. Hu, D. Xie, H. Guo, and S. Ono, Proc. Natl. Acad. Sci. USA, 110, 17697 (2013). Vibronic origin of mass-independent isotope effect in photoexcitation of SO2, and the implications to the early Earth’s atmosphere.
3. R. Otto, J. Ma, A. W. Ray, J. S. Dalutz, J. Li, H. Guo, R. E. Continetti, Science, 343, 396 (2014), Imaging dynamics on the F + H2O → HF + OH potential energy surfaces from wells to barrier.
4. P. M. Hundt, B. Jiang, M. van Reijzen, H. Guo, and R. D. Beck, Science, 344, 504 (2014), Vibrationally promoted dissociation of water on Ni(111).
5. J. Li, S. Carter, J. M. Bowman, R. Dawes, D. Xie and H. Guo, J. Phys. Chem. Lett., 5, 2364 (2014), High-level, first-principles, full-dimensional quantum calculation of the ro-vibrational spectrum of the simplest Criegee intermediate (CH2OO).