1. Potential energy and dipole moment surfaces of H3- molecule.
- Author
-
Ayouz, M., Dulieu, O., Guérout, R., Robert, J., and Kokoouline, V.
- Subjects
DIPOLE moments ,POTENTIAL energy surfaces ,QUANTUM chemistry ,PHYSICAL & theoretical chemistry ,MOLECULES - Abstract
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 H3 - and 14 levels of D3 - are obtained, bound by at most ∼70 and ∼126 cm-1 , respectively. These results should guide the spectroscopic search of the H3 - ion in cold gases (below 100K) of molecular hydrogen in the presence of H- ions. [ABSTRACT FROM AUTHOR]- Published
- 2010
- Full Text
- View/download PDF