A new general Renner-Teller (including epsilon greater than or similar to 1) spectroscopic formalism for triatomic molecules

Alexander Mitrushchenkov (1)

1 MSME - Laboratoire de Modélisation et Simulation Multi Echelle

We present a general approach and its implementation for calculating the rovibronic levels and spectra of rigid or floppy Renner-Teller triatomic molecules, which is not limited in the number and quantum numbers (Lambda, S) of electronic states. The case of strong Renner-Teller coupling (epsilon greater than or similar to 1) is specially studied and it is shown that the proposed implementation provides very accurate and stable results for this complicated problem. Few examples (BF(2), HBF, and CCO) illustrate the performance of the code. (C) 2012 American Institute of Physics. [doi:10.1063/1.3672162]

Domaines: Physique Classique [physics.class-ph]; Chimie théorique et/ou physique

Alexander Mitrushchenkov. A new general Renner-Teller (including epsilon greater than or similar to 1) spectroscopic formalism for triatomic molecules. Journal of Chemical Physics, 2012, 136 (2), pp.024108. ⟨10.1063/1.3672162⟩. ⟨hal-00692875⟩