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Area of Science:

  • Chemical Physics
  • Quantum Chemistry
  • Computational Chemistry

Background:

  • The coordinate problem in reactive scattering calculations has been a long-standing challenge.
  • The interaction-asymptotic region decomposition (IARD) technique offers a viable solution.
  • Previous IARD implementations utilized hyperspherical coordinates.

Purpose of the Study:

  • To develop a new implementation of the IARD technique using Jacobi coordinates for the interaction region.
  • To assess the efficiency and accuracy of this novel approach for triatomic reactive scatterings.
  • To demonstrate the method's capability in handling challenging reactions with low translational energy products.

Main Methods:

  • The interaction-asymptotic region decomposition (IARD) technique was adapted using Jacobi coordinates.
  • An intermediate interpolation method was developed to transform wave functions between regions.
  • The method was applied to calculate differential cross sections and state-resolved reaction probabilities.

Main Results:

  • The new IARD implementation with Jacobi coordinates is efficient and accurate for triatomic reactive scatterings.
  • The method successfully calculated challenging reaction dynamics, including those with low translational energy products.
  • Numerical examples for H+H2, F+HD, and 16O+36O2 reactions validated the approach.

Conclusions:

  • The developed IARD technique with Jacobi coordinates provides a robust and physically intuitive method for reactive scattering.
  • This approach overcomes limitations of single-coordinate methods for complex chemical reactions.
  • The findings pave the way for more accessible and accurate computational studies in chemical dynamics.