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Quantum description of a rotating and vibrating molecule

  • Sylvain D. BrechetEmail author
  • François A. Reuse
  • Klaus Maschke
  • Jean-Philippe Ansermet
Regular Article

Abstract

A rigorous quantum description of molecular dynamics with a particular emphasis on internal observables is developed accounting explicitly for kinetic couplings between nuclei and electrons. Rotational modes are treated in a genuinely quantum framework by defining a molecular orientation operator. Canonical rotational commutation relations are established explicitly. Moreover, physical constraints are imposed on the observables in order to define the state of a molecular system located in the neighborhood of the ground state defined by the equilibrium condition.

Graphical abstract

Keywords

Molecular Physics and Chemical Physics 

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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2015

Authors and Affiliations

  • Sylvain D. Brechet
    • 1
    Email author
  • François A. Reuse
    • 1
  • Klaus Maschke
    • 1
  • Jean-Philippe Ansermet
    • 1
  1. 1.Institute of Condensed Matter Physics, Station 3École Polytechnique Fédérale de LausanneLausanneSwitzerland

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