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ファイル | 記述 | サイズ | フォーマット | |
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j.chemphys.2018.07.013.pdf | 1.61 MB | Adobe PDF | 見る/開く |
タイトル: | Phase-space wavepacket dynamics of internal conversion via conical intersection: Multi-state quantum Fokker-Planck equation approach |
著者: | Ikeda, Tatsushi Tanimura, Yoshitaka https://orcid.org/0000-0002-7913-054X (unconfirmed) |
著者名の別形: | 池田, 龍志 谷村, 吉隆 |
キーワード: | Internal conversion Conical intersection Avoided crossing Non-adiabatic transition Condensed phase Wavepacket dynamics Multi-state quantum Fokker-Planck equation |
発行日: | 14-Nov-2018 |
出版者: | Elsevier BV |
誌名: | Chemical Physics |
巻: | 515 |
開始ページ: | 203 |
終了ページ: | 213 |
抄録: | We theoretically investigate internal conversion processes of a photoexcited molecule in a condensed phase. The molecular system is described by two-dimensional adiabatic ground and excited potential energy surfaces that are coupled to heat baths. We quantify the role of conical intersection (CI) and avoided crossing (AC) in the PESs in dissipative environments by simulating the time evolution of wavepackets to compute the lifetime of the excited wavepacket, yield of the product, and adiabatic electronic coherence. For this purpose, we employ the multi-state quantum Fokker-Planck equation (MSQFPE) for a two-dimensional Wigner space utilizing the Wigner–Moyal expansion for the potential term and the Brinkman hierarchy expression for the momentum. We find that the calculated results are significantly different between the CI and AC cases due to the transition in the tuning mode and vibrational motion in the coupling mode. |
著作権等: | © 2018. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/ The full-text file will be made open to the public on 14 November 2019 in accordance with publisher's 'Terms and Conditions for Self-Archiving'. This is not the published version. Please cite only the published version. この論文は出版社版でありません。引用の際には出版社版をご確認ご利用ください。 |
URI: | http://hdl.handle.net/2433/241564 |
DOI(出版社版): | 10.1016/j.chemphys.2018.07.013 |
出現コレクション: | 学術雑誌掲載論文等 |
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