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Ro-vibrational energy Jacobians with respect to Coriolis zeta coefficients

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Acta Physica Academiae Scientiarum Hungaricae

Abstract

Algebraic Jacobian expressions are given describing the sensitivity of upper-state ro-vibrational energy levels to changes in Coriolis zeta coefficients. For two and three interacting states closed formulae are derived. For non-degenerate, multiple interactions two alternative approaches are used. One method is novel and consists of the application of the “mixing matrices”, the other is the use of first-order perturbation theory.1

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Authors and Affiliations

  1. Central Research Institute for Chemistry, Hungarian Academy of Sciences, Budapest

    L. Nemes

Authors
  1. L. Nemes
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Additional information

In a recent paperRowe andWilson [9] have also derived formulae for the derivatives of rotational energy levels in perturbed spectra, utilizing the Hellmann—Feynmann theorem as described in [8]. Their Equation 9. in [9] can be shown to be equivalent to the α-type perturbation expression insection 5.2 ifF=2A ζ a rs Ω rs , the approximation specified inFootnote 7 here is used, and it is realized that in this work the vibrational wavefunctions are phased.

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Nemes, L. Ro-vibrational energy Jacobians with respect to Coriolis zeta coefficients. Acta Physica 39, 59–74 (1975). https://doi.org/10.1007/BF03157018

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  • DOI: https://doi.org/10.1007/BF03157018

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