[P2-3pm] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Japanese

[P2-3pm-11] Theoretical analysis of the nuclear quantum effects on O-H…p interaction in H₃O⁺…acetylene using path integral molecular dynamics simulation.

○Masanari Natsume¹, Hisanobu Ito¹, Hikaru Tanaka², Kazuaki Kuwahata³, Masanori Tachikawa⁴, Taro Udagawa² (1. Graduate School of Natural Science and Technology, Gifu University, 2. Faculty of Engineering, Department of Chemistry and Biomolecular Science, Gifu University, 3. Academy for Convergence of Materials and Informatics, Institute of Science Tokyo, 4. Graduate School of NanobioScience, Yokohama City University)

Keywords:

Path Integral Molecular Dynamics,Umbrella Sampling method,O-H…π interaction