中国物理B ›› 2025, Vol. 34 ›› Issue (10): 103101-103101.doi: 10.1088/1674-1056/addcbb

所属专题: SPECIAL TOPIC — Ultrafast physics in atomic, molecular and optical systems

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Theoretical study of the light-induced conical intersection in the photodissociation of molecule OH

Jinqian Liu(刘金倩)1,2, Jialong Li(李嘉隆)1,2, Dongdong Zhang(张栋栋)1,2,†, and Dajun Ding(丁大军)1,2,‡   

  1. 1 Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;
    2 Jilin Key Laboratory of Atomic and Molecular Spectroscopy, Jilin University, Changchun 130012, China
  • 收稿日期:2025-03-01 修回日期:2025-04-23 接受日期:2025-05-23 发布日期:2025-10-22
  • 通讯作者: Dongdong Zhang, Dajun Ding E-mail:dongdongzhang@jlu.edu.cn;dajund@jlu.edu.cn
  • 基金资助:
    We thank Prof. Chuancun Shu for sharing his code with us. This project was supported by the National Natural Science Foundation of China (Grant Nos. 12134005 and 12334011) and the Major Research Plan of the National Natural Science Foundation of China (Grant No. 92461301).

Theoretical study of the light-induced conical intersection in the photodissociation of molecule OH

Jinqian Liu(刘金倩)1,2, Jialong Li(李嘉隆)1,2, Dongdong Zhang(张栋栋)1,2,†, and Dajun Ding(丁大军)1,2,‡   

  1. 1 Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;
    2 Jilin Key Laboratory of Atomic and Molecular Spectroscopy, Jilin University, Changchun 130012, China
  • Received:2025-03-01 Revised:2025-04-23 Accepted:2025-05-23 Published:2025-10-22
  • Contact: Dongdong Zhang, Dajun Ding E-mail:dongdongzhang@jlu.edu.cn;dajund@jlu.edu.cn
  • Supported by:
    We thank Prof. Chuancun Shu for sharing his code with us. This project was supported by the National Natural Science Foundation of China (Grant Nos. 12134005 and 12334011) and the Major Research Plan of the National Natural Science Foundation of China (Grant No. 92461301).

摘要: Light-induced conical intersections (LICIs) present a distinctive mechanism for nonadiabatic coupling, thereby facilitating ultrafast chemical reactions, including the indirect photodissociation of diatomic molecules. In contrast to static conical intersections, LICIs are dynamically tunable, providing a pathway for precise control of molecular dissociation. In this study, we employ the time-dependent quantum wave packet method to investigate the dissociation dynamics of the OH molecule, focusing on its ground state X$^{2}\Pi$ and repulsive state 1$^{2}\Sigma^{-}$. By varying laser field parameters (intensity, full width at half maximum (FWHM), and wavelength), we elucidate how nonadiabatic coupling governs selective dissociation channel control. Our findings reveal that the choice of initial vibrational states and the tailoring of laser conditions significantly influence dissociation pathways, providing theoretical insights into manipulating molecular dynamics via LICIs. These results provide a foundation for future experimental studies and the development of advanced molecular control techniques.

关键词: light-induced conical intersection, indirect photodissociation, time-dependent quantum wave packet method

Abstract: Light-induced conical intersections (LICIs) present a distinctive mechanism for nonadiabatic coupling, thereby facilitating ultrafast chemical reactions, including the indirect photodissociation of diatomic molecules. In contrast to static conical intersections, LICIs are dynamically tunable, providing a pathway for precise control of molecular dissociation. In this study, we employ the time-dependent quantum wave packet method to investigate the dissociation dynamics of the OH molecule, focusing on its ground state X$^{2}\Pi$ and repulsive state 1$^{2}\Sigma^{-}$. By varying laser field parameters (intensity, full width at half maximum (FWHM), and wavelength), we elucidate how nonadiabatic coupling governs selective dissociation channel control. Our findings reveal that the choice of initial vibrational states and the tailoring of laser conditions significantly influence dissociation pathways, providing theoretical insights into manipulating molecular dynamics via LICIs. These results provide a foundation for future experimental studies and the development of advanced molecular control techniques.

Key words: light-induced conical intersection, indirect photodissociation, time-dependent quantum wave packet method

中图分类号:  (Molecular dynamics and other numerical methods)

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