************OWARI COMPLEX SEMINAR LVI*************

Title : Quantum Mechanical Approach to Chemical 
Reaction of Complicated System

Speaker : Mr. Takehiro Yoshikawa

Affiliation : Graduated school of Science and 
Engineering, Saitama University

Date : Mon. Nov. 18th, 13:30 pm (Almost one hour)

Place : 8th Seminar Room, Graduate School of 
Information Science

Abstract :
It is well known that hydrogen atoms (or protons) 
participate in many chemical reactions and show 
unique quantum behavior. The Path-Integral Molecular 
Dynamics (PIMD) method can describe the thermal 
molecular configuration including nuclear quantum 
effects. In addition, the Ring-Polymer MD methods 
developed based on the PIMD can discuss 
time-depending physical property (e.g. diffusion 
constant) quantitatively. We are interested in 
hydrogen bonded molecular system and have studied 
for understanding the reaction mechanism using 
these methods.  Therefore, we would like to present 
our previous and recent studies in this seminar.

**************************************************