Accurate Description of Photoionization Dynamical Parameters

Area of Science:

• Quantum chemistry
• Atomic and molecular physics
• Computational chemistry

Background:

• Accurate calculation of dynamical parameters in photoionization is crucial.
• Describing the initial and final states, and the outgoing electron, requires precise theoretical methods.
• Existing simpler methods like plane and Coulomb waves have limitations.

Purpose of the Study:

• To evaluate a novel computational approach for photoionization dynamics.
• To compare the performance of different methods for describing the outgoing photoelectron.
• To investigate photoionization in chiral molecules and from excited states.

Main Methods:

• Utilizing a linear combination of atomic orbitals B-spline density functional theory (DFT) for the outgoing electron.
• Employing correlated equation of motion coupled cluster singles and double Dyson orbitals.
• Comparing results with plane waves, Coulomb waves, Hartree-Fock, and DFT molecular orbitals.

Main Results:

• The proposed method shows good agreement with experimental data.
• This approach outperforms simpler methods in describing the photoelectron.
• Results for cross-sections, angular distributions, and dichroic parameters were obtained for chiral molecules and excited states.

Conclusions:

• The combination of DFT and coupled cluster Dyson orbitals provides an accurate description of photoionization dynamics.
• This advanced method offers superior performance compared to traditional approaches.
• The study validates the utility of this method for complex photoionization processes.