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Nuclear Schrödinger Formulation for Bent Triatomic Systems

  • Debra J. Searles
  • Ellak I. von Nagy-Felsobuki
Part of the Lecture Notes in Chemistry book series (LNC, volume 61)

Abstract

Development of rovibrational Hamiltonians for even the simple triatomic systems is not routine. As Sutcliffe [1] has pointed out, Eckart’s notion of an embedded equilibrium geometry for a stable triatomic molecule necessarily leads to differing rovibrational Hamiltonians for bent [2] and linear [3] nuclear configurations (as derived by Watson). That is, for a bent triatomic molecule with 3N-6 degrees of freedom, singularities in the mass-dependent potential energy operator (coined the “Watson” operator) necessarily cannot yield a smooth transition to a molecule with only 3N-5 degrees of freedom.

Keywords

Total Angular Momentum Transformation Coefficient Equilibrium Bond Length Effective Moment Triatomic Molecule 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 1993

Authors and Affiliations

  • Debra J. Searles
    • 1
  • Ellak I. von Nagy-Felsobuki
    • 2
  1. 1.Research School of ChemistryAustralian National UniversityCanberraAustralia
  2. 2.Department of ChemistryThe University of NewcastleCallaghanAustralia

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