Thumbnail
Access Restriction
Open

Author Trabelsi, Tarek ♦ Hochlaf, Majdi ♦ Ben Yaghlane, Saida ♦ Al Mogren, Muneerah Mogren ♦ Francisco, Joseph S.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ HYDROGEN SULFIDES ♦ ION-MOLECULE COLLISIONS ♦ NITROGEN IONS ♦ POTENTIAL ENERGY ♦ SULFUR IONS
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{sup +} and HSN{sup +} isomeric forms. These potentials are used in discussions of the metastability of these cations and plausible mechanisms for the H{sup +}/H + SN{sup +}/SN, S/S{sup +} + NH{sup +}/NH, N/N{sup +} + SH{sup +}/SH ion-molecule reactions. Interestingly, the low rovibrational levels of HSN{sup +}(1{sup 2}A″) and HNS{sup +}(1{sup 2}A″) electronically excited ions are predicted to be long-lived. Both ions are suggested to be a suitable candidate for light-sensitive NO{sup ⋅} donor in vivo and as a possible marker for the detection of intermediates in nitrites + H{sub 2}S reactions at the cellular level. The full spin rovibronic levels of HNS{sup +} are presented, which may assist in the experimental identification of HNS{sup +} and HSN{sup +} ions and in elucidating their roles in astrophysical and biological media.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-08-28
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 145
Issue Number 8


Open content in new tab

   Open content in new tab