Spectroscopy and metastability of the HSS- anion

Besma Edhay (1) , Souad Lahmar (1) , Zohra Ben Lakhdar (1) , Majdi Hochlaf (2)

1 LSAMA - Laboratoire de Spectroscopie Atomique, Moléculaire et Applications
2 LCT - Laboratoire de Chimie Théorique

Accurate ab initio calculations on the potential energy surfaces (PESs) of the lowest electronic states of the neutral HSS and those of the electronic states of the HSS- negative ion correlating to the bound asymptotes of this molecular system, reveal that the ground state of HSS- (i.e. 1A') and the long range parts of the anionic PESs are stable against the autodetachment processes. In light of these calculations, the [HS + S]- and [S2 + H]- reactive systems are examinated and found forming the HSS-( 1A') ions either directly or after spin-orbit and / or vibronic and / or Renner-Teller couplings, in competition with fast electron loss processes. The three-dimensional PES of the unique bound electronic state of HSS- (i.e. 1A') is generated using the coupled cluster approach and a large basis set. A set of spectroscopic parameters for HSS-/DSS- ( 1A') and their rovibrational spectra up to 3700 cm-1 are deduced from our 3D PES.

Mots clés: Physical Sciences

Domaines: Chimie théorique et/ou physique

Besma Edhay, Souad Lahmar, Zohra Ben Lakhdar, Majdi Hochlaf. Spectroscopy and metastability of the HSS- anion. Molecular Physics, 2007, 105 (09), pp.1115-1122. ⟨10.1080/00268970701196975⟩. ⟨hal-00513079⟩