Artículos de revistas
Predicting new molecular species of potential interest to atmospheric chemistry: The isomers HSI and HIS
Fecha
2008Registro en:
CHEMICAL PHYSICS LETTERS, v.459, n.1/Jun, p.77-81, 2008
0009-2614
10.1016/j.cplett.2008.05.063
Autor
HERMOSO, Willian
ORNELLAS, Fernando R.
Institución
Resumen
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.