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Updated: Dec 17, 2025
08:22
Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization
Published on: August 6, 2018
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Ab Initio Complex Transition Dipoles between Autoionizing Resonance States from Real Stabilization Graphs.
Debarati Bhattacharya1, Arie Landau1,2, Nimrod Moiseyev1,3,4
1Schulich Faculty of Chemistry, Technion-Israel Institute of Technology, Haifa 3200003, Israel.
The Journal of Physical Chemistry Letters
|June 25, 2020
Summary
This study introduces a new method to calculate complex transition dipoles for autoionizing resonance states. The approach uses real ab initio stabilization calculations and Padé approximants for accurate light-matter interaction analysis.
Area of Science:
- Quantum mechanics
- Atomic and molecular physics
- Computational chemistry
Background:
- Electronic transition dipoles are fundamental to understanding light-matter interactions.
- Calculating these dipoles for metastable (autoionizing resonance) states is complex within non-Hermitian quantum mechanics.
Purpose of the Study:
- To develop a robust method for evaluating complex transition dipoles.
- To address the challenges in calculating transition dipoles for autoionizing resonance states.
Main Methods:
- Utilizing real ab initio stabilization calculations.
- Employing analytical continuation via the Padé approximant to obtain complex transition dipoles.
- Identifying these dipoles as stationary solutions in the complex plane.
Main Results:
- Successfully evaluated complex transition dipoles for doubly excited helium resonance states.
- Demonstrated the accuracy of the new method by comparing with exact values.
- The method is applicable to polyatomic systems.
Conclusions:
- The presented method provides a reliable way to compute complex transition dipoles.
- This approach extends the study of light-matter interactions to complex resonance states.
- The technique is versatile and suitable for various molecular systems.
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