title: HNS(+) and HSN(+) cations: Electronic states, spin-rovibronic spectroscopy with planetary and biological implications.
abstract: Ab initio methods in conjunction with a large basis set are used to compute the potential energy surfaces of the 12 lowest electronic states of the HNS(+) and HSN(+) isomeric forms. These potentials are used in discussions of the metastability of these cations and plausible mechanisms for the H(+)/H + SN(+)/SN, S/S(+) + NH(+)/NH, N/N(+) + SH(+)/SH ion-molecule reactions. Interestingly, the low rovibrational levels of HSN(+)(1(2)A″) and HNS(+)(1(2)A″) electronically excited ions are predicted to be long-lived. Both ions are suggested to be a suitable candidate for light-sensitive NO(⋅) donor in vivo and as a possible marker for the detection of intermediates in nitrites + H2S reactions at the cellular level. The full spin rovibronic levels of HNS(+) are presented, which may assist in the experimental identification of HNS(+) and HSN(+) ions and in elucidating their roles in astrophysical and biological media.
authors: Laboratoire Modélisation et Simulation Multi Echelle, Université Paris-Est, MSME UMR 8208 CNRS, 5 Blvd. Descartes, 77454 Marne-la-Vallée, France.
authors: Tarek
authors: T
authors: Trabelsi
authors: Laboratoire de Spectroscopie Atomique, Moléculaire et Applications-LSAMA, Université de Tunis El Manar, Tunis, Tunisia.
authors: Saida
authors: S
authors: Ben Yaghlane
authors: Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia.
authors: Muneerah Mogren
authors: MM
authors: Al Mogren
authors: Department of Chemistry, University of Nebraska-Lincoln, 433 Hamilton Hall, Lincoln, Nebraska 68588-0304, USA.
authors: Joseph S
authors: JS
authors: Francisco
authors: Laboratoire Modélisation et Simulation Multi Echelle, Université Paris-Est, MSME UMR 8208 CNRS, 5 Blvd. Descartes, 77454 Marne-la-Vallée, France.
authors: Majdi
authors: M
authors: Hochlaf
mesh_terms: D002412:Cations / Q000737:chemistry*; D004560:Electricity; D006859:Hydrogen / Q000737:chemistry*; D007536:Isomerism; D008956:Models, Chemical; D009584:Nitrogen / Q000737:chemistry*; D013057:Spectrum Analysis; D013455:Sulfur / Q000737:chemistry*
chemical_list: D002412:Cations; D013455:Sulfur; D006859:Hydrogen; D009584:Nitrogen