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Ro-vibronic transition intensities for triatomic molecules from the exact kinetic energy operator; electronic spectrum for the C̃  1B2 ← X̃  1A1C̃ 1B2 ← X̃ 1A1 transition in SO2

Zak, EJ; Tennyson, J; (2017) Ro-vibronic transition intensities for triatomic molecules from the exact kinetic energy operator; electronic spectrum for the C̃  1B2 ← X̃  1A1C̃ 1B2 ← X̃ 1A1 transition in SO2. Journal of Chemical Physics , 147 (9) , Article 094305. 10.1063/1.4986943. Green open access

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Abstract

A procedure for calculating ro-vibronic transition intensities for triatomic molecules within the Born-Oppenheimer approximation is reported. Ro-vibrational energy levels and wavefunctions are obtained with the DVR3D suite, which solves the nuclear motion problem with an exact kinetic energy operator. Absolute transition intensities are calculated both with the Franck-Condon approximation and with a full transition dipole moment surface. The theoretical scheme is tested on C̃  1B2 ← X̃  1A1C̃ 1B2 ← X̃ 1A1 ro-vibronic transitions of SO2. Ab initio potential energy and dipole moment surfaces are generated for this purpose. The calculated ro-vibronic transition intensities and cross sections are compared with the available experimental and theoretical data.

Type: Article
Title: Ro-vibronic transition intensities for triatomic molecules from the exact kinetic energy operator; electronic spectrum for the C̃  1B2 ← X̃  1A1C̃ 1B2 ← X̃ 1A1 transition in SO2
Open access status: An open access version is available from UCL Discovery
DOI: 10.1063/1.4986943
Publisher version: http://doi.org/10.1063/1.4986943
Language: English
Additional information: This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions.
Keywords: Science & Technology, Physical Sciences, Chemistry, Physical, Physics, Atomic, Molecular & Chemical, Chemistry, Physics, INITIO COMPUTED INTENSITIES, RESONANCE EMISSION-SPECTRA, VIBRATIONAL WAVE-FUNCTIONS, CROSS-SECTION MEASUREMENTS, AB-INITIO, POTENTIAL-ENERGY, LINE LISTS, SPECTROSCOPIC DATABASE, ROVIBRONIC SPECTRUM, VARIATIONAL METHOD
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/1575396
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