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

• Kohei, Saito

• Yuya, Watabe

• Takaaki, Miyazaki

• Takayanagi, Toshiyuki

• Hasegawa, Jun-ya

書誌事項

タイトル別名

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

抄録

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.

収録刊行物

• Journal of Computational Chemistry

  Journal of Computational Chemistry 41 (29), 2527-2537, 2020-11

  John Wiley & Sons

キーワード

• Computational Mathematics
• General Chemistry

詳細情報

• CRID: 1050571470216479360
• NII論文ID: 120007168174
• DOI: 10.1002/jcc.26409
• ISSN: 1096987X
• ISSN: 01928651
• HANDLE: 2115/83178
• Web Site: https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26409
• Web Site: https://onlinelibrary.wiley.com/doi/full-xml/10.1002/jcc.26409
• 本文言語コード: en
• 資料種別: journal article
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