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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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Contributor : Roberto Linguerri Connect in order to contact the contributor
Submitted on : Thursday, June 28, 2012 - 12:32:21 PM
Last modification on : Friday, January 21, 2022 - 4:40:06 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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