Predicting new molecular species of potential interest to atmospheric chemistry: The isomers HSI and HIS
Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
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Data(s) |
20/10/2012
20/10/2012
2008
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Resumo |
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. |
Identificador |
CHEMICAL PHYSICS LETTERS, v.459, n.1/Jun, p.77-81, 2008 0009-2614 http://producao.usp.br/handle/BDPI/31297 10.1016/j.cplett.2008.05.063 |
Idioma(s) |
eng |
Publicador |
ELSEVIER SCIENCE BV |
Relação |
Chemical Physics Letters |
Direitos |
restrictedAccess Copyright ELSEVIER SCIENCE BV |
Palavras-Chave | #CONSISTENT BASIS-SETS #CORRELATED CALCULATIONS #SH #KINETICS #THERMOCHEMISTRY #CONVERGENCE #RADICALS #HYDROGEN #SPECTRA #IODINE #Chemistry, Physical #Physics, Atomic, Molecular & Chemical |
Tipo |
article original article publishedVersion |