dc.creator | HERMOSO, Willian | |
dc.creator | ORNELLAS, Fernando R. | |
dc.date.accessioned | 2012-10-20T05:23:55Z | |
dc.date.accessioned | 2018-07-04T15:49:38Z | |
dc.date.available | 2012-10-20T05:23:55Z | |
dc.date.available | 2018-07-04T15:49:38Z | |
dc.date.created | 2012-10-20T05:23:55Z | |
dc.date.issued | 2008 | |
dc.identifier | CHEMICAL PHYSICS LETTERS, v.459, n.1/Jun, p.77-81, 2008 | |
dc.identifier | 0009-2614 | |
dc.identifier | http://producao.usp.br/handle/BDPI/31297 | |
dc.identifier | 10.1016/j.cplett.2008.05.063 | |
dc.identifier | http://dx.doi.org/10.1016/j.cplett.2008.05.063 | |
dc.identifier.uri | http://repositorioslatinoamericanos.uchile.cl/handle/2250/1627935 | |
dc.description.abstract | Structural, vibrational, and energetic properties of new molecular species, HSI and HIS are investigated for the first time using a state-of-the-art theoretical approach. These molecules can be easily differentiated by their geometric parameters and vibrational spectra. HSI is much more stable, and a direct unimolecular isomerization is very unlikely. Kinetics estimates predict that only at low temperatures there is a possibility of isolating HIS. For HS-I, we estimate a bond dissociation energy of 46.25 kcal/mol, and a heat of formation at 298.15 K of 12.84 kcal/mol. For the H(2)S + I(2) -> HSI + HI reaction enthalpy, we found 8.40 kcal/ mol. (C) 2008 Elsevier B.V. All rights reserved. | |
dc.language | eng | |
dc.publisher | ELSEVIER SCIENCE BV | |
dc.relation | Chemical Physics Letters | |
dc.rights | Copyright ELSEVIER SCIENCE BV | |
dc.rights | restrictedAccess | |
dc.title | Predicting new molecular species of potential interest to atmospheric chemistry: The isomers HSI and HIS | |
dc.type | Artículos de revistas | |