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Area of Science:

  • Quantum Chemistry
  • Atomic and Molecular Physics
  • Computational Chemistry

Background:

  • Simulating strong field ionization requires augmenting standard basis sets with diffuse functions.
  • Previous studies used various diffuse functions, but their effectiveness for molecular systems and angular dependence was not fully optimized.
  • Linear dependencies arise in molecular calculations due to overlapping diffuse functions on adjacent centers.

Purpose of the Study:

  • To evaluate and optimize diffuse Gaussian basis sets for accurate simulations of strong field ionization.
  • To determine the optimal exponents for diffuse s, p, d, and f functions for modeling the angular dependence of ionization.
  • To assess the performance of these optimized basis sets for both single-center and molecular systems.

Main Methods:

  • Time-dependent configuration interaction with a complex absorbing potential (TDCI-CAP) method was employed.
  • Various sets of diffuse Gaussian functions with even-tempered exponents were tested.
  • A hierarchical approach was used to construct and evaluate basis sets for molecular simulations, starting with minimal sets and incrementally adding functions.

Main Results:

  • For single-center cases, diffuse functions with radial maxima near the absorbing potential onset were most significant.
  • Optimized exponents for diffuse s, p, d, and f functions were found to be 0.0032, 0.0032, 0.0064, and 0.0064, respectively, or smaller.
  • Additional tight f functions were needed for electronegative atoms like oxygen.
  • Optimized diffuse basis sets performed well for both static and dynamic (7-cycle pulse) strong field ionization.

Conclusions:

  • The developed hierarchy of diffuse basis sets accurately reproduces the rate and angular dependence of strong field ionization.
  • The optimized exponents provide a reliable guideline for future TDCI-CAP simulations of molecular ionization.
  • The findings are applicable to both static and time-dependent strong field ionization scenarios.