Equilibrium geometry, vibrational frequencies, and heat of formation of HOBr, HBrO 2 , and HBrO 3 isomers
2001; NRC Research Press; Volume: 79; Issue: 7 Linguagem: Inglês
10.1139/v01-082
ISSN1480-3291
AutoresCristina Maria P. Santos, Roberto B. Faria, Juan O Machuca-Herrera, Sérgio de Paula Machado,
Tópico(s)Atmospheric Ozone and Climate
ResumoThe equilibrium geometries, vibrational frequencies, heat capacity, and heat of formation for compounds of general formula HBrO x were calculated by DFT (BP and pBP methods) with DN* and DN** numerical basis sets. The comparison of our HOBr calculated results with the HOBr experimental values points out that the BP and pBP methods are as good as other ab initio and DFT methods related in the literature employing extended basis sets. The calculated HBrO x total energy and heat of formation values, at 0 and 298.15 K, present the following order: HOBr < HBrO; HOOBr < HOBrO < HBrO 2 ; HOOOBr < HOBrO 2 < HOOBrO < HBrO 3 . The HBrO x heat of formation was calculated using isodesmic and homodesmic reactions and the results show that, in general, the use of these reactions gives similar results.Key words: HOBr, HBrO 2 , HBrO 3 , DFT, numerical basis.
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