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Special Issue:
SPECIAL TOPIC — Ultrafast physics in atomic, molecular and optical systems
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| SPECIAL TOPIC — Ultrafast physics in atomic, molecular and optical systems |
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Time-dependent quantum wave packet simulation for strong laser-induced molecular dynamics in multiple electronic states of H2 molecules |
| Jin-Peng Ma(马金鹏)1, Xiao-Qing Hu(胡晓青)1,†, Yong Wu(吴勇)1,2, and Jian-Guo Wang(王建国)1 |
1 National Key Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics, Beijing 100088, China;
2 HEDPS, Center of Applied Physics and Technology, Peking University, Beijing 100084, China |
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Abstract We present a fully time-dependent quantum wave packet evolution method for investigating molecular dynamics in intense laser fields. This approach enables the simultaneous treatment of interactions among multiple electronic states while simultaneously tracking their time-dependent electronic, vibrational, and rotational dynamics. As an illustrative example, we consider neutral H$_2$ molecules and simulate the laser-induced excitation dynamics of electronic and rotational states in strong laser fields, quantitatively distinguishing the respective contributions of electronic dipole transitions (within the classical-field approximation) and non-resonant Raman processes to the overall molecular dynamics. Furthermore, we precisely evaluate the relative contributions of direct tunneling ionization from the ground state and ionization following electronic excitation in the strong-field ionization of H$_2$. The developed methodology shows strong potential for performing high-precision theoretical simulations of electronic-vibrational-rotational state excitations, ionization, and dissociation dynamics in molecules and their ions under intense laser fields.
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Received: 26 May 2025
Revised: 06 July 2025
Accepted manuscript online: 23 July 2025
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PACS:
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33.15.Mt
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(Rotation, vibration, and vibration-rotation constants)
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33.20.Sn
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(Rotational analysis)
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33.20.Wr
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(Vibronic, rovibronic, and rotation-electron-spin interactions)
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32.80.-t
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(Photoionization and excitation)
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| Fund: This work was supported by the National Key Research and Development Program of China (Grant No. 2022YFA1602502) and the National Natural Science Foundation of China (Grant No. 12450404). |
Corresponding Authors:
Xiao-Qing Hu
E-mail: xiaoqing-hu@foxmail.com
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Cite this article:
Jin-Peng Ma(马金鹏), Xiao-Qing Hu(胡晓青), Yong Wu(吴勇), and Jian-Guo Wang(王建国) Time-dependent quantum wave packet simulation for strong laser-induced molecular dynamics in multiple electronic states of H2 molecules 2025 Chin. Phys. B 34 103301
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