Programme

I.4 -- Invited, VCTP-44

Date: Monday, 29 July 2019

Time: 14:30 - 15:00

Ab Initio Anharmonic Algorithms to Understand Structures and Vibrational Spectra of Molecular Systems

Jer-Lai Kuo

Institute of Atomic and Molecular Sciences, Academia Sinica, Taiwan

Modeling the structures and properties of molecular systems has been a challenging task for Physics, Chemistry and Material Science. The relatively weak interaction and intrinsic structural flexibility has given rise to a rich phases and properties. In our group, we have been working on developing a framework of computational algorithms to engage different models (ranging from empirical model, semi-empirical methods, DFT to high-level quantum chemistry methods) for molecular modeling. To search for structures, we have build an array for structural searching schemes to utilize the efficiency of empirical and semi-empirical methods to explore the configurational space. Structural info. obtained will further been refined using high-level methods. Furthermore, different molecular properties require different level of quantum mechanical theories. As a example, we will present our recent effort to understand the vibrational motion of proton in various molecules using the computational algorithms we developed including both types of proton (Zundel [1] and Eigen [2,3] ) under different solvation environments. If time permits, we will also access the performance of a few approximate treatments on vibrational coupling/anharmonicity to treat larger hydrogen-bonded molecular (water, alcohols and amines) clusters [4,5].
References
[1] J.A. Tan and J.-L. Kuo. J. Phys. Chem. A., 119, 11320 (2015).
[2] J-W Li, M. Morita, T. Takahashi, and J-L Kuo, J. Phys. Chem. A, 119, 10887 (2015).
[3] Q. Huang, T. Nishigori, M. Katada, A. Fujii J. Kuo, Phys. Chem. Chem. Phys 20, 13836 (2018)
[4] K-L Ho, L-Y Lee, M. Katada, A. Fujii, J-L Kuo, Phys. Chem. Chem. Phys., 18, 30498 (2016)
[5] Q-R Huang, Y-C Li, K-L Ho, and J-L Kuo, Phys. Chem. Chem. Phys, 20, 7653 (2018)

Presenter: Jer-Lai Kuo