Potential energy and dipole moment surfaces of H_3~- molecule

摘要

A new potential energy surface for the electronic ground state of the simplest triatomic anion H_3~- is determined for a large number of geometries. Its accuracy is improved at short and large distances compared to previous studies. The permanent dipole moment surface of the state is also computed for the first time. Nine vibrational levels of H _3~- and 14 levels of D_3~- are obtained, bound by at most ～70 and ～126 cm~(-1), respectively. These results should guide the spectroscopic search of the H_3~- ion in cold gases (below 100K) of molecular hydrogen in the presence of H,~- ions.