A theoretical study of TeOH in its electronic ground state

The ab initio multireference single- and double-excitation configuration interaction (MRD-CI) method has been used to calculate the potential surfaces for the six lowest-lying electronic states of the TeOH molecule. The 2A″ ground state is predicted to have a bent equilibrium geometry. The first excited state, 2A′, is calculated to lie 2695 cm−1 above the ground state. The MORBID program package has been used for the rotation-vibration analysis of the electronic ground state, for which the term values of the fundamental levels are calculated as 582 cm−1 for the Te-O stretching mode, 959 cm−1 for the bending mode, and 3655 cm−1 for the O-H stretching mode.