HUSCAP logo Hokkaido Univ. logo

Hokkaido University Collection of Scholarly and Academic Papers >
Institute for Catalysis >
Peer-reviewed Journal Articles, etc >

Spin‐inversion mechanisms in O2 binding to a model heme compound : A perspective from nonadiabatic wave packet calculations

Files in This Item:
WPO2HemeRv1.pdf1.99 MBPDFView/Open
Please use this identifier to cite or link to this item:

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 . 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)
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)

Submitter: 長谷川 淳也

Export metadata:

OAI-PMH ( junii2 , jpcoar_1.0 )

MathJax is now OFF:


 - Hokkaido University