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The role of dissociation channels of excited electronic states in quantum optimal control of ozone isomerization: a three-state dynamical model
https://repo.qst.go.jp/records/47945
https://repo.qst.go.jp/records/4794537e772c9-37b8-4b39-be74-a16ce9eb865a
| アイテムタイプ | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2017-05-17 | |||||
| タイトル | ||||||
| タイトル | The role of dissociation channels of excited electronic states in quantum optimal control of ozone isomerization: a three-state dynamical model | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
| 資源タイプ | journal article | |||||
| アクセス権 | ||||||
| アクセス権 | metadata only access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_14cb | |||||
| 著者 |
黒崎, 譲
× 黒崎, 譲× Ho, Tak-San× Rabitz, Herschel× 黒崎 譲 |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | The prospect of performing the open → cyclic ozone isomerization has attracted much research attention. Here we explore this consideration theoretically by performing quantum optimal control calculations to demonstrate the important role that excited-state dissociation channels could play in the isomerization transformation. In the calculations we use a three-state, one-dimensional dynamical model constructed from the lowest five 1A' potential energy curves obtained with high-level ab initio calculations. Besides the laser field-dipole couplings between all three states, this model also includes the diabatic coupling between the two excited states at an avoided crossing leading to competing dissociation channels that can further hinder the isomerization process. The present three-state optimal control simulations examine two possible control pathways previously considered in a two-state model, and reveal that only one of the pathways is viable, achieving a robust ~ 95 % yield to the cyclic target in the three-state model. This work represents a step towards an ultimate model for the open → cyclic ozone transformation capable of giving adequate guidance about the necessary experimental control field resources as well as an estimate of the ro-vibronic spectral character of cyclic ozone as a basis for an appropriate probe of its formation. | |||||
| 書誌情報 |
Chemical Physics 巻 469-470, 号 1-13, p. 115-122, 発行日 2016-05 |
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| 出版者 | ||||||
| 出版者 | Elsevier | |||||
| DOI | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1016/j.chemphys.2016.02.015 | |||||
