Education: B.Sc., Henan University; M. Sc., Huazhong Normal University; Ph.D., Nanyang Technological University; Post-doc: University of New Mexico
Research Area: Molecular Reaction Dynamics; Molecular Spectroscopy
Phone: (86) 027-87197173
Address: Wuhan Institute of Physics and Mathematics, Wuhan, 430071, P R China
Gas Phase Molecular Reaction Dynamics
The understanding of how chemical reactions occur and how to control them is of fundamental interest in the field of chemical physics and physical chemistry. Molecular reaction dynamics aims at describing elementary chemical reactions at the atomic-level. We are interested in developing new quantum mechanics models and methodologies to study the dynamics of polyatomic reactions, ranging from tri-atomic systems to hepta-atomic systems. Particular attentions will be paid to the mode specificity, bond selectivity and associated dynamic mechanisms.
High resolution molecular spectroscopy probes the basic physics property of a molecule. The theoretical molecular spectra can be used to assign measured spectra, test the accuracy of the potential energy surface, establish links with reaction dynamics and so on. Based on the Born-Oppenheimer approximation and variational principle, we developed full-dimensional quantum mechanics models to calculate the vibration-rotation spectra of floppy penta-atomic molecules/ions. In addition, the Chebyshev real wave packet method was implemented to simulate photoelectron-photofragment coincidence spectroscopy to image nuclear dynamics.
Selected Publications (Full list)
- Zhu, Y.; Tian, L.; Song, H.; Yang, M., Kinetic and dynamic studies of the H3+ + CO → H2 + HCO+/HOC+ reaction on a high-level ab initio potential energy surface. J. Chem. Phys. 2019, 151, 054311.
- Zhu, Y.; Lu, Y.; Song, H., Thermal rate coefficients and kinetic isotope effects of the reaction HO + H2O → H2O + OH. Theor. Chem. Acc. 2019, 138, 111.
- Zheng, R.; Zhu, Y.; Song, H., Mode-specific quantum dynamics and kinetics of the hydrogen abstraction reaction OH + H2O --> H2O + OH. Phys. Chem. Chem. Phys. 2019, 21, 24054-24060.
- Tian, L.; Zhu, Y.; Song, H.; Yang, M., Theoretical study of the F(2P) + NH3 → HF + NH2 reaction on an accurate potential energy surface: dynamics and kinetics. Phys. Chem. Chem. Phys. 2019, 21, 11385-11394.
- Shi, F.; Zhang, Y.; Qi, J.; Song, H.; Yang, M., Theoretical studies of strong-field photoionization of CH3I. Chem. Phys. 2019, 516, 28-32.
- Liu, Y.; Bai, M.; Song, H.; Xie, D.; Li, J., Anomalous kinetics of the reaction between OH and HO2 on an accurate triplet state potential energy surface. Phys. Chem. Chem. Phys. 2019, 21, 12667-12675.
- Liu, R.; Song, H.; Yang, M., Understanding Rotational Mode Speci city in the O(3P)+CHD3→OH+CD3 Reaction by Simple Reactant Alignment Pictures. Chin. J. Chem. Phys. 2019, 46-52.