R. Jaquet et R. Rohse, ROVIBRATIONAL ENERGY-LEVELS AND TRANSITIONS FOR H-3(-ENERGY SURFACE()COMPUTED FROM A NEW HIGHLY ACCURATE POTENTIAL), Molecular physics, 84(2), 1995, pp. 291-302
Bound rovibrational levels and selected transitions have been calculat
ed for H-3(+) using a new potential energy surface (PES) computed by t
he CISD-R12-method. The present PES has an error of approximately 1 cm
(-1) in the relevant region around the minimum. This results in comput
ed 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 d
efinitions between nuclei and electrons have been analysed.