Ring-Polymer Molecular Dynamics and Kinetics for the H^– + C2H2 → H2 + C2H^– Reaction Using the Full-Dimensional Potential Energy Surface.

Autor: Murakami, Tatsuhiro, Iida, Ryusei, Hashimoto, Yu, Takahashi, Yukinobu, Takahashi, Soma, Takayanagi, Toshiyuki

Publikováno v: Journal of Physical Chemistry A; 12/15/2022, Vol. 126 Issue 49, p9244-9258, 15p

Ring-Polymer Molecular Dynamics and Kinetics for the H ^- + C 2 H 2 → H 2 + C 2 H ^- Reaction Using the Full-Dimensional Potential Energy Surface.

Autor: Murakami T; Department of Chemistry, Saitama University, Shimo-Okubo 255, Sakura-ku, Saitama City, Saitama338-8570, Japan.; Department of Materials & Life Sciences, Faculty of Science & Technology, Sophia University, 7-1 Kioicho, Chiyoda-ku, Tokyo102-8554, Japan., Iida R; Department of Chemistry, Saitama University, Shimo-Okubo 255, Sakura-ku, Saitama City, Saitama338-8570, Japan., Hashimoto Y; Department of Chemistry, Saitama University, Shimo-Okubo 255, Sakura-ku, Saitama City, Saitama338-8570, Japan., Takahashi Y; Department of Chemistry, Saitama University, Shimo-Okubo 255, Sakura-ku, Saitama City, Saitama338-8570, Japan., Takahashi S; Department of Chemistry, Saitama University, Shimo-Okubo 255, Sakura-ku, Saitama City, Saitama338-8570, Japan., Takayanagi T; Department of Chemistry, Saitama University, Shimo-Okubo 255, Sakura-ku, Saitama City, Saitama338-8570, Japan.

Publikováno v: The journal of physical chemistry. A [J Phys Chem A] 2022 Dec 15; Vol. 126 (49), pp. 9244-9258. Date of Electronic Publication: 2022 Dec 07.