First-Principle Computations of Rotational-Vibrational Transition Probabilities

Roberto Linguerri (1)

1 Equipe de Chimie Theorique

The theoretical calculations of dipole moments provide reliable compact information required for the evaluation of radiative transition probabilities in the electronic states of small molecular ions. The comparison of the computed line intensities and dipole derivatives with available experimental data in neutral molecules demonstrates that they can be calculated ab initio with a precision of a few percent, hence with an accuracy sufficient for most of the experimental applications.

Mots clés: Physical Sciences

Roberto Linguerri. First-Principle Computations of Rotational-Vibrational Transition Probabilities. Molecular Physics, 2008, 106 (16-18), pp.2001-2009. ⟨10.1080/00268970802054040⟩. ⟨hal-00513191⟩