Potential energy and dipole moment surfaces of H3- molecule
M. Ayouz, O. Dulieu, R. Guerout, J. Robert, and V. Kokoouline
TL;DR
This paper develops a highly accurate potential energy surface and dipole moment surface for the H3- molecule, providing essential data for spectroscopic detection in cold hydrogen gases.
Contribution
It presents the first computation of the dipole moment surface of H3- and improves the potential energy surface accuracy at various geometries.
Findings
Nine vibrational levels of H3- identified
Fourteen vibrational levels of D3- identified
Results aid spectroscopic detection of H3- in cold gases
Abstract
A new potential energy surface for the electronic ground state of the simplest triatomic anion H3- 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 fourteen levels of D3- are obtained, bound by at most ~70 cm^{-1} 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 H3- ions.
Peer Reviews
No public reviews on file for this paper yet. If you reviewed it on a platform where reviews are public (OpenReview, ICLR, NeurIPS, ICML), you can paste yours below so the community can read it here.
Videos
No videos yet. Explain this paper in a talk, walkthrough, or lecture? Add one.