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Publication# Quantum description of a rotating and vibrating molecule

Jean-Philippe Ansermet, Sylvain Bréchet, Klaus Maschke, François Reuse

*Springer Verlag, *2015

Journal paper

Journal paper

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.

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2011