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)
Song, H.; Li, A.; Yang, M.; Guo, H., Competition between the H- and D-Atom Transfer Channels in the H2O+ + HD Reaction: Reduced-Dimensional Quantum and Quasi-Classical Studies. Phys Chem Chem Phys 2017, 19, 17396.
- Yu, H.-G.; Song, H.; Yang, M., A Rigorous Full-Dimensional Quantum Dynamics Study of Tunneling Splitting of Rovibrational States of Vinyl Radical C2H3. J. Chem. Phys. 2017, 146, 224307.
- Wang, Y.; Ping, L.; Song, H.; Yang, M., Breakdown of the Vibrationally Adiabatic Approximation in the Early-Barrier CH3 + HBr → CH4 + Br Reaction. Theor. Chem. Acc. 2017, 136, 59.
- J. Qi, D. Lu, H. Song, J. Li, M. Yang, Quantum and quasiclassical dynamics of the multi-channel H + H2S reaction.J. Chem. Phys. 2017,146 ,124303.
- Song, H.*; Yang, M.; Guo, H., Communication: Equivalence between symmetric and antisymmetric stretching modes of NH3 in promoting H + NH3 → H2 + NH2 reaction. J. Chem. Phys. 2016, 145, 131101.
- Wang, Y.; Song, H.; Szabó, I.; Czakó, G.; Guo, H.; Yang, M., Mode-Specific SN2 Reaction Dynamics. J. Phys. Chem. Lett. 2016, 7, 3322. (co-first author)
- Song, H.*; Lu, Y.; Li, J.; Yang, M.; Guo, H., Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface. J. Chem. Phys. 2016, 144, 164303.
- Song, H.; Li, A.; Guo, H.; Xu, Y.; Xiong, B.; Chang, Y. C.; Ng, C. Y., Comparison of experimental and theoretical quantum-state-selected integral cross-sections for the H2O+ + H2 (D2) reactions in the collision energy range of 0.04-10.00 eV. Phys. Chem. Chem. Phys. 2016, 18, 22509.
- Hu, Q.; Song, H.; Johnson, C. J.; Li, J.; Guo, H.; Continetti, R. E., Imaging a multidimensional multichannel potential energy surface: Photodetachment of H−(NH3) and NH4−. J. Chem. Phys. 2016, 144, 244311. (co-first author)