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Spin‐inversion mechanisms in O2 binding to a model heme compound : A perspective from nonadiabatic wave packet calculations
| Title: | Spin‐inversion mechanisms in O2 binding to a model heme compound : A perspective from nonadiabatic wave packet calculations |
| Authors: | Kohei, Saito Browse this author | | Yuya, Watabe Browse this author | | Takaaki, Miyazaki Browse this author | | Takayanagi, Toshiyuki Browse this author →KAKEN DB | | Hasegawa, Jun-ya Browse this author →KAKEN DB |
| Issue Date: | Nov-2020 |
| Publisher: | John Wiley & Sons |
| Journal Title: | Journal of Computational Chemistry |
| Volume: | 41 |
| Issue: | 29 |
| Start Page: | 2527 |
| End Page: | 2537 |
| Publisher DOI: | 10.1002/jcc.26409 |
| Abstract: | Spin-inversion dynamics in O(2)binding to a model heme complex, which consisted of Fe(II)-porphyrin and imidazole, were studied using nonadiabatic wave packet dynamics calculations. We considered three active nuclear degrees of freedom in the dynamics, including the motions along the Fe-O distance, Fe-O-O angle, and Fe out-of-plane distance. Spin-free potential energy surfaces for the singlet, triplet, quintet, and septet states were developed using density functional theory calculations, and spin-orbit coupling elements were obtained from CASSCF-level electronic structure calculations. The spin-inversion mainly occurred between the singlet state and one of the triplet states due to large spin-orbit couplings and the contributions of other states were extremely small. The present quantum dynamics calculations suggested that the narrow crossing region model plays a dominant role in the O(2)binding dynamics. In addition, the one-dimensional Landau-Zener model underestimated the nonadiabatic transition probability. |
| Rights: | This is the peer reviewed version of the following article: Saito, K, Watabe, Y, Miyazaki, T, Takayanagi, T, Hasegawa, J. Spin‐inversion mechanisms in O2 binding to a model heme compound: A perspective from nonadiabatic wave packet calculations. J Comput Chem. 2020; 41: 2527– 2537, which has been published in final form at https://doi.org/10.1002/jcc.26409 . This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions. |
| Type: | article (author version) |
| URI: | http://hdl.handle.net/2115/83178 |
| Appears in Collections: | 触媒科学研究所 (Institute for Catalysis) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 長谷川 淳也
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