Quantum description of a rotating and vibrating molecule

Sylvain D. Brechet; Francois A. Reuse; Klaus Maschke; Jean-Philippe Ansermet

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arXiv · 1412.2119

Quantum description of a rotating and vibrating molecule

Sylvain D. Brechet·Francois A. Reuse·Klaus Maschke·Jean-Philippe Ansermet

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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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Sylvain D. Brechet, Francois A. Reuse, Klaus Maschke, Jean-Philippe Ansermet. 2015-07-05. Quantum description of a rotating and vibrating molecule. https://arxiv.org/abs/1412.2119

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