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Photoionization cross sections with optimized orbital exponents within the complex basis function method.

Masato Morita1, Satoshi Yabushita

  • 1Department of Chemistry, Faculty of Science and Technology, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223-8522, Japan.

Journal of Computational Chemistry
|April 30, 2008
PubMed
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This study introduces an advanced complex basis function method for calculating photoionization cross sections. The new approach offers accurate results for atoms like Hydrogen and Helium, proving effective for complex many-electron systems.

Area of Science:

  • Atomic and Molecular Physics
  • Quantum Chemistry

Background:

  • Calculating photoionization cross sections is crucial for understanding atomic and molecular interactions with light.
  • The complex basis function method offers a framework for these calculations, but its applicability needs expansion.

Purpose of the Study:

  • To develop a new direction for the complex basis function method to enhance its applicability in calculating photoionization cross sections.
  • To achieve accurate calculations for atomic systems using nonlinear optimizations of complex orbital exponents.

Main Methods:

  • Utilizing the imaginary part of frequency-dependent polarizability.
  • Implementing nonlinear optimizations of complex orbital exponents in basis functions for continuum wave functions.
  • Employing the dipole velocity gauge for calculations.

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Main Results:

  • Obtained accurate photoionization cross sections for the Hydrogen atom with minimal complex basis functions.
  • Demonstrated results are largely independent of the type of orbitals used (Slater-type or Gaussian-type).
  • Successfully applied the method to the Helium atom, showing agreement with experimental data across a wide energy range.

Conclusions:

  • The enhanced complex basis function method is effective for calculating photoionization cross sections in many-electron systems.
  • The nonlinear optimization of complex orbital exponents provides a robust approach for atomic photoionization studies.
  • The method's accuracy and efficiency suggest broad applicability in atomic and molecular physics.