Predicting new molecular species of potential interest to atmospheric chemistry: The isomers HSI and HIS


Autoria(s): HERMOSO, Willian; ORNELLAS, Fernando R.
Contribuinte(s)

UNIVERSIDADE DE SÃO PAULO

Data(s)

20/10/2012

20/10/2012

2008

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

http://dx.doi.org/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