|
Hokkaido University Collection of Scholarly and Academic Papers >
Graduate School of Science / Faculty of Science >
Peer-reviewed Journal Articles, etc >
Analyses of trajectory on-the-fly based on the global reaction route map
| Title: | Analyses of trajectory on-the-fly based on the global reaction route map |
| Authors: | Tsutsumi, Takuro Browse this author | | Harabuchi, Yu Browse this author | | Ono, Yuriko Browse this author | | Maeda, Satoshi Browse this author →KAKEN DB | | Taketsugu, Tetsuya Browse this author →KAKEN DB |
| Issue Date: | 21-Jan-2018 |
| Publisher: | Royal Society of Chemistry |
| Journal Title: | Physical chemistry chemical physics |
| Volume: | 20 |
| Issue: | 3 |
| Start Page: | 1364 |
| End Page: | 1372 |
| Publisher DOI: | 10.1039/c7cp06528k |
| PMID: | 29260170 |
| Abstract: | A methodology to analyze a trajectory on-the-fly (TOF) based on a global reaction route map consisting of intrinsic reaction coordinate (IRC) pathways is proposed. By using the distance functions in the configurational space, the location of each point on the trajectories is detected, providing a dynamical picture that the molecular system goes over several minima and transition states in the reaction path network. In its application to structural transformations of an Au-5 cluster, a variety of reaction routes are obtained, and the hopping from one IRC to another IRC (IRC-jump) is analyzed. The branching of trajectories over many minima on the potential energy surface via valley-ridge transition points is also discussed. |
| Type: | article (author version) |
| URI: | http://hdl.handle.net/2115/72346 |
| 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
|
