|
Hokkaido University Collection of Scholarly and Academic Papers >
Graduate School of Science / Faculty of Science >
Peer-reviewed Journal Articles, etc >
Visualization of reaction route map and dynamical trajectory in reduced dimension
| Title: | Visualization of reaction route map and dynamical trajectory in reduced dimension |
| Authors: | Tsutsumi, Takuro Browse this author | | Ono, Yuriko Browse this author | | Taketsugu, Tetsuya Browse this author →KAKEN DB |
| Issue Date: | 18-Nov-2021 |
| Publisher: | Royal Society of Chemistry |
| Journal Title: | Chemical communications |
| Volume: | 57 |
| Issue: | 89 |
| Start Page: | 11734 |
| End Page: | 11750 |
| Publisher DOI: | 10.1039/d1cc04667e |
| Abstract: | In the quantum chemical approach, chemical reaction mechanisms are investigated based on a potential energy surface (PES). Automated reaction path search methods enable us to construct a global reaction route map containing multiple reaction paths corresponding to a series of elementary reaction processes. The on-the-fly molecular dynamics (MD) method provides a classical trajectory exploring the full-dimensional PES based on electronic structure calculations. We have developed two reaction analysis methods, the on-the-fly trajectory mapping method and the reaction space projector (ReSPer) method, by introducing a structural similarity to a pair of geometric structures and revealed dynamic aspects affecting chemical reaction mechanisms. In this review, we will present the details of these analysis methods and discuss the dynamics effects of reaction path curvature and reaction path bifurcation with applications to the CH3OH + OH- collision reaction and the Au-5 cluster branching and isomerization reactions. |
| Type: | article (author version) |
| URI: | http://hdl.handle.net/2115/87254 |
| Appears in Collections: | 理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
|
Submitter: 武次 徹也
|
