Reconstructing Molecular Orbitals with Laser-Induced Electron Tunneling Spectroscopy

XuanYang Lai; RenPing Sun; ShaoGang Yu; YanLan Wang; Wei Quan; André Staudte; XiaoJun Liu

doi:10.34133/ultrafastscience.0038

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Reconstructing Molecular Orbitals with Laser-Induced Electron Tunneling Spectroscopy

Research | Updated：2024-10-22

- Reconstructing Molecular Orbitals with Laser-Induced Electron Tunneling Spectroscopy
- 超快科学（英文） 2024年4卷第1期
- Affiliations：
  
  a State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Innovation Academy for Precision Measurement Science and Technology,Chinese Academy of Sciences, Wuhan 430071, China. b Joint Attosecond Science Laboratory, National Research Council and University of Ottawa,, Ontario,Ottawa,Canada,K1A 0R6
- Author bio：
- Funds：
- DOI：10.34133/ultrafastscience.0038
  中图分类号：
- 纸质出版日期：2024，
- Accepted：
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XuanYang Lai, RenPing Sun, ShaoGang Yu, YanLan Wang, Wei Quan, André Staudte, XiaoJun Liu. 2024: Reconstructing Molecular Orbitals with Laser-Induced Electron Tunneling Spectroscopy. 超快科学, Vol 4(1).

XuanYang Lai, RenPing Sun, ShaoGang Yu, YanLan Wang, Wei Quan, André Staudte, XiaoJun Liu. 2024: Reconstructing Molecular Orbitals with Laser-Induced Electron Tunneling Spectroscopy. Ultrafast Science, Vol 4(1).
XuanYang Lai, RenPing Sun, ShaoGang Yu, YanLan Wang, Wei Quan, André Staudte, XiaoJun Liu. 2024: Reconstructing Molecular Orbitals with Laser-Induced Electron Tunneling Spectroscopy. 超快科学, Vol 4(1). DOI： 10.34133/ultrafastscience.0038

XuanYang Lai, RenPing Sun, ShaoGang Yu, YanLan Wang, Wei Quan, André Staudte, XiaoJun Liu. 2024: Reconstructing Molecular Orbitals with Laser-Induced Electron Tunneling Spectroscopy. Ultrafast Science, Vol 4(1). DOI： 10.34133/ultrafastscience.0038

摘要

Photoelectron spectroscopy in intense laser fields has proven to be a powerful tool for providing detailed insights into molecular structure. The ionizing molecular orbital

however

has not been reconstructed from the photoelectron spectra

because its phase information is difficult to access. Here

we propose a method to retrieve the phase information of the ionizing molecular orbital. By analyzing the interference pattern in the photoelectron spectrum

the weighted coefficients and the relative phases of the constituent atomic orbitals for a molecular orbital can be extracted. With this information

we reconstruct the highest occupied molecular orbital of N2. Our work provides a reliable and straightforward approach for reconstructing molecular orbitals with the photoelectron spectroscopy.

Abstract

Photoelectron spectroscopy in intense laser fields has proven to be a powerful tool for providing detailed insights into molecular structure. The ionizing molecular orbital

however

has not been reconstructed from the photoelectron spectra

because its phase information is difficult to access. Here

we propose a method to retrieve the phase information of the ionizing molecular orbital. By analyzing the interference pattern in the photoelectron spectrum

the weighted coefficients and the relative phases of the constituent atomic orbitals for a molecular orbital can be extracted. With this information

we reconstruct the highest occupied molecular orbital of N2. Our work provides a reliable and straightforward approach for reconstructing molecular orbitals with the photoelectron spectroscopy.

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