Time-dependent quantum wave packet simulation for strong laser-induced molecular dynamics in multiple electronic states of H2 molecules

doi:10.1088/1674-1056/adf319

中国物理B ›› 2025, Vol. 34 ›› Issue (10): 103301-103301.doi: 10.1088/1674-1056/adf319

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

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

收稿日期:2025-05-26 修回日期:2025-07-06 接受日期:2025-07-23 发布日期:2025-10-20
通讯作者: Xiao-Qing Hu E-mail:xiaoqing-hu@foxmail.com
基金资助:
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).

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

Received:2025-05-26 Revised:2025-07-06 Accepted:2025-07-23 Published:2025-10-20
Contact: Xiao-Qing Hu E-mail:xiaoqing-hu@foxmail.com
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: time-dependent quantum wave packet evolution method, laser-induced excitation dynamics, electronic dipole transitions, non-resonant Raman processes, direct tunneling ionization, ionization following electronic excitation

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.

Key words: time-dependent quantum wave packet evolution method, laser-induced excitation dynamics, electronic dipole transitions, non-resonant Raman processes, direct tunneling ionization, ionization following electronic excitation

中图分类号: (Rotation, vibration, and vibration-rotation constants)

33.15.Mt

33.20.Sn (Rotational analysis) 33.20.Wr (Vibronic, rovibronic, and rotation-electron-spin interactions) 32.80.-t (Photoionization and excitation)

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[J]. 中国物理B, 2025, 34(10): 103301-103301.

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Time-dependent quantum wave packet simulation for strong laser-induced molecular dynamics in multiple electronic states of H₂ molecules

Time-dependent quantum wave packet simulation for strong laser-induced molecular dynamics in multiple electronic states of H₂ molecules

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