The Dissociation Energy of OH(X2Π3/2) and the Enthalpy of Formation of OH(X2Π3/2), ClOH, and BrOH from Thermochemical Cycles

Joens, Jeffrey A.

doi:10.1021/jp011833u

Cited by 38 publications

(29 citation statements)

References 26 publications

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“…The errors with each basis set are similar to those of the determination from reaction (3). The less negative result for the enthalpy of formation is in agreement with the experimental determination of Joens [46] (the difference in the enthalpy of formation at 0 and 298K is around 0.05 kcal/mol).…”

Section: Hclo/hocl Isomerssupporting

confidence: 89%

Basis Set Effects in the Description of the Cl-O Bond in ClO and XClO Isomers (X=H,O,Cl) Using DFT and CCSD(T) Methods

Ventura

Irving²,

Kieninger³

2018

Preprint

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Graphical abstract AbstractThe performance of a group of density functional methods of progressive complexity for the description of the ClO bond in a series of chlorine oxides was investigated. The simplest ClO radical species as well as the two isomeric structures XClO/ClOX for each X=H, Cl and O were studied using the PW91, TPSS, B3LYP, PBE0, M06, M06-2X, BMK and B2PLYP functionals. Geometry optimizations as well as reaction enthalpies and enthalpies of formation for each species were calculated using Pople basis sets and the (aug)-cc-pVnZ Dunning sets, with n=2-6. For the calculation of enthalpies of formation, atomization as well as isodesmic reactions were employed. Both the precision of the methods with respect to the increase of the basis sets, as well as their accuracy, were gauged by comparing the results with the more accurate CCSD(T) calculations, performed using the same basis sets as for the DFT methods. The results obtained employing composite chemical methods (G4, CBS-QB3 and W1BD) were also used for the comparisons, as well as the experimental results when they are available. The results obtained show that error compensation is the key for successful description of molecular properties (geometries and energies) by carefully selecting method and basis sets. In general, expansion of the one-electron basis set to the limit of completeness does not improve results at the DFT level, but just the opposite. The enthalpies of formation calculated at the CCSD(T)/aug-cc-pV6Z for the species considered are generally in agreement with experimental determinations, and the most accurate derived theoretically up to present. Different sources of error in the calculations are discussed in detail.

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Section: Hclo/hocl Isomerssupporting

confidence: 89%

Basis Set Effects in the Description of the Cl-O Bond in ClO and XClO Isomers (X=H,O,Cl) Using DFT and CCSD(T) Methods

Ventura

Irving²,

Kieninger³

2018

Preprint

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“…The vibrational levels were obtained using the standard DVR procedure [Colbert and Miller, 1992]. The derived dissociation energy for theX 2 P state of OH is 35290 cm À1 , which is consistent with experimental data ranging from 35420 to 35593 cm À1 [Joens, 2001;Ruscic et al, 2002]. The longrange parts of these potentials are governed by the van der Waals interaction.…”

Section: Interaction Potentialssupporting

confidence: 73%

Energy relaxation in collisions of hydrogen and deuterium with oxygen atoms

et al. 2009

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“…Energetic values obtained for both pathways are given in Table 3, together with experimental reaction enthalpies obtained from available enthalpies of formation for each species [43][44][45][46][47][48][49]. Key stationary point structures, namely PRE, TS1, TS2 and POST2, are presented in Fig.…”

Section: Minimum Energy Paths For (R1) and (R2) Channelsmentioning

confidence: 99%