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Diatomic Hönl-London factor computer program.

James O Hornkohl1, Christian G Parigger, László Nemes

  • 1The University of Tennessee Space Institute, 411 B. H. Goethert Parkway, Tullahoma, Tennessee 37388, USA. jhornkoh@utsi.edu

Applied Optics
|July 2, 2005
PubMed
Summary

A novel computational method simplifies calculating diatomic rotational line strengths (Hönl-London factors) by directly determining them alongside line positions and parities for various molecules and n-photon spectra.

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Area of Science:

  • Computational physics
  • Molecular spectroscopy
  • Quantum chemistry

Background:

  • Traditional methods for calculating diatomic rotational line strengths (Hönl-London factors) involve separate computations for line positions and Hönl-London factors, along with parity assignments.
  • This multi-step process can be complex and prone to errors, particularly for intricate molecular systems.

Purpose of the Study:

  • To introduce a unified and efficient computational method for determining diatomic rotational line strengths.
  • To directly compute Hönl-London factors, line positions, and parity labels simultaneously.
  • To develop a versatile computational tool applicable to both heteronuclear and homonuclear diatomic molecules and n-photon spectroscopy.

Main Methods:

  • A new approach computes line strengths for all possible term differences, discarding those where the strength is zero.

Related Experiment Videos

  • Numerical diagonalization of upper and lower Hamiltonians is employed.
  • The method directly yields line positions, Hönl-London factors, total parities, and e/f parities.

    • Main Results:

    • The presented method successfully computes Hönl-London factors and line positions concurrently.
    • It accurately determines total and e/f parities for both heteronuclear and homonuclear diatomic molecules.
    • A FORTRAN computer program implementing this method is available and can handle n-photon diatomic spectra.

    Conclusions:

    • The new computational method offers a streamlined and integrated approach to calculating diatomic rotational line strengths and related spectroscopic parameters.
    • This unified method enhances efficiency and accuracy in molecular spectroscopy.
    • The developed FORTRAN program provides a valuable tool for analyzing diatomic molecular spectra, including complex n-photon processes.