ROVIBRATIONAL ENERGY-LEVELS AND TRANSITIONS FOR H-3(+) COMPUTED FROM A NEW HIGHLY ACCURATE POTENTIAL-ENERGY SURFACE

Bound rovibrational levels and selected transitions have been calculated for H-3(+) using a new potential energy surface (PES) computed by the CISD-R12-method. The present PES has an error of approximately 1 cm(-1) in the relevant region around the minimum. This results in computed frequencies that reproduce experiment with a standard deviation of <0 . 31 cm(-1) using nuclear masses for the motion of the three nuclei. In order to test non-Born-Oppenheimer effects different mass ratio definitions between nuclei and electrons have been analysed.