Opacity of TiO from a coupled electronic state calculation parametrized by abinitio and experimental data

Abstract

We have carried out calculations of ro-vibrational energy levels of the 13 lowest electronic states of TiO. The dominant couplings between the various states are included, with the coupling parameters and potential parameters optimized to match experimental energy levels. We have also performed abinitio electronic structure calculations of the spin–orbit and rotation–orbit couplings, to verify that the physical results are obtained from the optimization. Our wavefunctions were used to predict the intensities of both well characterized and unobserved forbidden bands.