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

Emil J Zak; Jonathan Tennyson

doi:10.1063/1.4986943

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

J Chem Phys. 2017 Sep 7;147(9):094305. doi: 10.1063/1.4986943.

Authors

Emil J Zak¹, Jonathan Tennyson¹

Affiliation

¹ Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom.

PMID: 28886637
DOI: 10.1063/1.4986943

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 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.