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First-principle computations of rotational-vibrational transition probabilities

Abstract : 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.
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https://hal-upec-upem.archives-ouvertes.fr/hal-00712844
Contributor : Roberto Linguerri <>
Submitted on : Thursday, June 28, 2012 - 12:32:21 PM
Last modification on : Wednesday, February 26, 2020 - 7:06:15 PM

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P. Rosmus, Roberto Linguerri, N. Komiha. First-principle computations of rotational-vibrational transition probabilities. Molecular Physics, Taylor & Francis, 2008, 106 (16-18), pp.2001-2009. ⟨10.1080/00268970802054040⟩. ⟨hal-00712844⟩

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