Development of ab-initio anharmonic algorithms and their applications to understand vibrational coupling

  • Jer-Lai Kuo Institute of Atomic and Molecular Sciences, Academia Sinica


Vibrational motions of molecules are intrinsically "anharmonic," for example vibrational spectra of protonated species often consist of complex vibrational features that can not be accounted for by normal modes of the target molecule due to the vibrational coupling between proton modes and other dark states. Since proton stretch modes in protonated molecules often carry large oscillator strength which in term gives rise to a great chance to understand the vibrational coupling in these molecular systems via their vibrational spectra. We have recently developed two ab initio anharmonic algorithms. These algorithms have been applied to a range of protonated species to reveal simple pictures behind their complex vibrational feature. Some of the selected systems are solvated hydronium and a few proton-bound dimers. Complex vibrational feature of functional group containing N-H and C-H due to Fermi Resonance has also been resolved with the assistance of our ab initio anharmonic schemes.

About the Speaker

Jer-Lai Kuo received his B.Sc. and M.Sc. in Physics from National Taiwan University and Ph.D. in Chemical Physics from Ohio State University. He is currently the Dean of Graduate Studies and a Coordinator for the TIGP (Taiwan International Graduate Program) at Academia Sinica and a Research Fellow at the Institute of Atomic and Molecular Sciences (IAMS), directing the M3 (Molecular and Material Modeling) Lab. Before joining IAMS in 2009, Dr. Kuo taught in Nanyang Technological University in Singapore. Dr. Kuo's research interests focus on the application and development of theoretical and computational tools to study a wide range of topics in Molecular and Material Research.

How to Cite
J.-L. Kuo. Development of ab-initio anharmonic algorithms and their applications to understand vibrational coupling, Proceedings of the Samahang Pisika ng Pilipinas 38, SPP-2020-INV-5B-02 (2020). URL: