Dipole moment and rovibrational intensities in the electronic ground state of N H3: Bridging the gap between ab initio theory and spectroscopic experiment

Sergei N. Yurchenko, Miguel Carvajal, Hai Lin, Jingjing Zheng, Walter Thiel, Per Jensen

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Abstract

We report theoretical values for the transition moments of an extensive set of vibrational bands in the electronic ground state of N14 H3. For selected bands, we have further made detailed simulations of the rotational structure. The calculations are carried out by means of recently developed computational procedures for describing the nuclear motion and are based on a high-level ab initio potential energy surface, and high-level dipole moment surfaces, for the electronic ground state of N H3. The reported theoretical intensity values are compared to, and found to agree very well with, corresponding experimental results. It is believed that the computational method, in conjunction with high-quality ab initio potential energy and dipole moment surfaces, can simulate rotation-vibration spectra of X Y3 pyramidal molecules prior to observation with sufficient accuracy to facilitate the observation of these spectra. By degrading the accuracy of selected elements of the calculations, we have also investigated the influence of customary approximations on the computed intensity values.

Original languageEnglish (US)
Article number104317
JournalJournal of Chemical Physics
Volume122
Issue number10
DOIs
StatePublished - Mar 8 2005

Bibliographical note

Funding Information:
The initial stages of this work were supported by the European Commission through Contract No. HPRN-CT-2000-00022 “Spectroscopy of Highly Excited Rovibrational States.” The work of P.J. is supported in part by the Deutsche Forschungsgemeinschaft and the Fonds der chemischen Industrie.

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