By Keiji Morokuma
Fukui Institute for Fundamental Chemistry, Kyoto University, 34-4 Takano-Nishihiraki-cho, Sakyo-ku, Kyoto 606-8103, Japan
We have developed the Global Reaction Route Mapping (GRRM) strategy for automatic exploration of reaction pathways of complex molecular systems . The ADDF (anharmonic downward distortion following) and the AFIR (artificial force induced reaction) methods have been used for determination of not only energy minima and saddle points on the potential energy hypersurfaces but also minima and saddle points on the conical intersection and crossing seam hypersurfaces. I will discuss the methods and applications to several reaction systems, including photochemical reactions and organo and organometallic catalytic reactions.
- S. Maeda, K. Ohno and K, Morokuma, Systematic Exploration of the Mechanism of Chemical Reactions: Global Reaction Route Mapping (GRRM) Strategy by the ADDF and AFIR Methods, Phys. Chem. Chem. Phys., 15, 3683-3701 (2013);
- S. Maeda, T. Taketsugu, and K. Morokuma, Exploring Transition State Structures for Intramolecular Pathways by the Artificial Force Induced Reaction (AFIR) Method. J. Comp. Chem. 35, 166-173 (2014);
- S. Maeda, Y. Harabuchi, T. Taketsugu, and K.Morokuma, Systematic Exploration of Minimum Energy Conical Intersection Structures near the Franck-Condon Region, J. Phys. Chem. A 118, 12050-12058 (2014);
- S. Maeda, T. Taketsugu, K. Ohno and K. Morokuma, From Roaming Atoms to Hopping Surfaces: Mapping out Global Reaction Routes in Photochemistry. J. Am. Chem. Soc. 137, 3433–3445 (2015).