title: Theoretical spectroscopic investigations of HNS(q) and HSN(q) (q = 0, +1, -1) in the gas phase.
abstract: We performed accurate ab initio investigations of the geometric parameters and the vibrational structure of neutral HNS/HSN triatomics and their singly charged anions and cations. We used standard and explicitly correlated coupled cluster approaches in connection with large basis sets. At the highest levels of description, we show that results nicely approach those obtained at the complete basis set limit. Moreover, we generated the three-dimensional potential energy surfaces (3D PESs) for these molecular entities at the coupled cluster level with singles and doubles and a perturbative treatment of triple excitations, along with a basis set of augmented quintuple-zeta quality (aug-cc-pV5Z). A full set of spectroscopic constants are deduced from these potentials by applying perturbation theory. In addition, these 3D PESs are incorporated into variational treatment of the nuclear motions. The pattern of the lowest vibrational levels and corresponding wavefunctions, up to around 4000 cm(-1) above the corresponding potential energy minimum, is presented for the first time.
authors.affiliation: Laboratoire de Spectroscopie Atomique, Moléculaire et Applications - LSAMA, Université de Tunis El Manar, Tunis, Tunisia.
authors.forename: S
authors.initials: S
authors.lastname: Ben Yaghlane
authors.affiliation: Laboratoire de Spectroscopie Atomique, Moléculaire et Applications - LSAMA, Université de Tunis El Manar, Tunis, Tunisia.
authors.forename: N-E
authors.initials: NE
authors.lastname: Jaidane
authors.affiliation: Department of Chemistry and Department of Earth and Atmospheric Science, Purdue University, West Lafayette, Indiana 49707, USA.
authors.forename: C E
authors.initials: CE
authors.lastname: Cotton
authors.affiliation: Department of Chemistry and Department of Earth and Atmospheric Science, Purdue University, West Lafayette, Indiana 49707, USA.
authors.forename: J S
authors.initials: JS
authors.lastname: Francisco
authors.affiliation: Chemistry Department, Faculty of Science, King Saud University, PO Box 2455, Riyadh 11451, Kingdom of Saudi Arabia.
authors.forename: M M
authors.initials: MM
authors.lastname: Al Mogren
authors.affiliation: Laboratoire Modélisation et Simulation Multi Echelle, Université Paris-Est, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée, France.
authors.forename: R
authors.initials: R
authors.lastname: Linguerri
authors.affiliation: Laboratoire Modélisation et Simulation Multi Echelle, Université Paris-Est, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée, France.
authors.forename: M
authors.initials: M
authors.lastname: Hochlaf