open access

https://hdl.handle.net/2115/82902

Extending nudged elastic band method to reaction pathways involving multiple spin states

英語

2020-10-07

American Institute of Physics (AIP)

Journal of chemical physics

153(13)

134114

There are diverse reactions including spin-state crossing, especially the reactions catalyzed by transition metal compounds. To figure out the mechanisms of such reactions, the discussion of minimum energy intersystem crossing (MEISC) points cannot be avoided. These points may be the bottleneck of the reaction or inversely accelerate the reactions by providing a better pathway. It is of great importance to reveal their role in the reactions by computationally locating the position of the MEISC points together with the reaction pathway. However, providing a proper initial guess for the structure of the MEISC point is not as easy as that of the transition state. In this work, we extended the nudged elastic band (NEB) method for multiple spin systems, which is named the multiple spin-state NEB method, and it is successfully applied to find the MEISC points while optimizing the reaction pathway. For more precisely locating the MEISC point, a revised approach was adopted. Meanwhile, our examples also suggest that special attention should be paid to the criterion to define an image optimized as the MEISC point.

学術雑誌論文

Version of Record

This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Liming Zhao, K-jiro Watanabe, Naoki Nakatani, Akira Nakayama, Xin Xu, and Jun-ya Hasegawa. Extending nudged elastic band method to reaction pathways involving multiple spin states. The Journal of Chemical Physics, 153(13), 134114 (2020) and may be found at https://doi.org/10.1063/5.0021923

0021-9606