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Title: HNS{sup +} and HSN{sup +} 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{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.

Authors:
;  [1];  [2];  [3];  [4]
  1. Laboratoire Modélisation et Simulation Multi Echelle, Université Paris-Est, MSME UMR 8208 CNRS, 5 Blvd. Descartes, 77454 Marne-la-Vallée (France)
  2. Laboratoire de Spectroscopie Atomique, Moléculaire et Applications—LSAMA, Université de Tunis El Manar, Tunis (Tunisia)
  3. Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia)
  4. Department of Chemistry, University of Nebraska-Lincoln, 433 Hamilton Hall, Lincoln, Nebraska 68588-0304 (United States)
Publication Date:
OSTI Identifier:
22678902
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 8; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; HYDROGEN SULFIDES; ION-MOLECULE COLLISIONS; NITROGEN IONS; POTENTIAL ENERGY; SULFUR IONS

Citation Formats

Trabelsi, Tarek, Hochlaf, Majdi, Ben Yaghlane, Saida, Al Mogren, Muneerah Mogren, and Francisco, Joseph S. HNS{sup +} and HSN{sup +} cations: Electronic states, spin-rovibronic spectroscopy with planetary and biological implications. United States: N. p., 2016. Web. doi:10.1063/1.4961313.
Trabelsi, Tarek, Hochlaf, Majdi, Ben Yaghlane, Saida, Al Mogren, Muneerah Mogren, & Francisco, Joseph S. HNS{sup +} and HSN{sup +} cations: Electronic states, spin-rovibronic spectroscopy with planetary and biological implications. United States. doi:10.1063/1.4961313.
Trabelsi, Tarek, Hochlaf, Majdi, Ben Yaghlane, Saida, Al Mogren, Muneerah Mogren, and Francisco, Joseph S. Sun . "HNS{sup +} and HSN{sup +} cations: Electronic states, spin-rovibronic spectroscopy with planetary and biological implications". United States. doi:10.1063/1.4961313.
@article{osti_22678902,
title = {HNS{sup +} and HSN{sup +} cations: Electronic states, spin-rovibronic spectroscopy with planetary and biological implications},
author = {Trabelsi, Tarek and Hochlaf, Majdi and Ben Yaghlane, Saida and Al Mogren, Muneerah Mogren and Francisco, Joseph S.},
abstractNote = {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.},
doi = {10.1063/1.4961313},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 8,
volume = 145,
place = {United States},
year = {2016},
month = {8}
}