Recommended Values for the Thermodynamic Properties of Hydrogen and Deuterium Peroxides<sup>1</sup>

Giguère, Paul A.; Liu, I. D.

doi:10.1021/ja01629a012

Cited by 26 publications

(6 citation statements)

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“…Also required are the heats of formation of all the molecules involved in the isodesmic reaction with the exception of the heat of formation of the particular BrClO 3 isomer. We have examined the BrOOOCl heat of formation using the following isodesmic reaction scheme: The literature values of the heat of formation of HOH at 0 K is −57.10 ± 0.01 kcal mol -1 ; for HOOH 36 it is −31.05 ± 0.05 kcal mol -1 , and for HOCl it is −17.1 ± 0.5 kcal mol -1 . There are several recent determinations for the heat of formation of HOBr; − however, we use the value reported by Ruscic and Berkowitz 38 of −10.93 ± kcal mol -1 .…”

Section: Resultsmentioning

confidence: 99%

“…The literature values of the heat of formation of HOH 36 at 0 K is -57.10 ( 0.01 kcal mol -1 ; for HOOH 36 it is -31.05 ( 0.05 kcal mol -1 , and for HOCl 37 it is -17.1 ( 0.5 kcal mol -1 . There are several recent determinations for the heat of formation of HOBr; [38][39][40][41] however, we use the value reported by Ruscic and Berkowitz 38 of -10.93 ( kcal mol -1 .…”

Section: B Rotational Potential Energy Surface For Clobr(o)o and Broc...mentioning

confidence: 98%

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Study of the Stability of BrClO₃ Isomers

Francisco

Clark

1998

J. Phys. Chem. A

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The structures, vibrational frequencies, and rotational constants have been determined using ab initio methods of isomers of BrClO3. The BrOCl(O)O structural form is found to be the most stable. This species could be formed from the three-body reactions involving BrO + OClO + M → BrOCl(O)O + M and Br + ClO3 + M → BrOCl(O)O + M. The heats of reaction for these processes are estimated to be −8.2 and −24.4 kcal mol-1, respectively.

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Section: Resultsmentioning

confidence: 99%

Section: B Rotational Potential Energy Surface For Clobr(o)o and Broc...mentioning

confidence: 98%

Study of the Stability of BrClO₃ Isomers

Francisco

Clark

1998

J. Phys. Chem. A

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“…The isodesmic reaction involves a suitable reaction scheme that conserves the number of bonds broken and formed and requires that the heats of formation of all the molecules involved in the reaction are known with the exception of the particular HClO 3 isomer. For HClO 3 isomers we have examined the HOOOCl heat of formation using the isodesmic scheme The literature values of the heats of formation of HOH at 0 K is −57.10 ± 0.10 kcal mol -1 ; for HOOH it is −31.02 ± 0.05 kcal mol -1 . A recent study by Francisco and Sander supports the JANAF derived of −17.1 ± 0.5 kcal mol -1 .…”

Section: Resultsmentioning

confidence: 99%

Structures, Relative Stabilities, and Vibrational Spectra of Isomers of HClO₃

Francisco

Sander

1996

J. Phys. Chem.

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Ab initio molecular orbital calculations have been carried out to examine the relative stabilities and the spectroscopy of isomers of HClO 3 . The lowest energy structure is HOClO 2 , and its heat of formation at 0 K is calculated to be 4.2 kcal mol -1 as determined from G2 theory. The next lowest energy isomer is a skewedstraight chain HOOOCl. It is 4.9 kcal mol -1 above the lowest energy form. The two higher energy structures are HOOClO and the hypervalent HClO 3 . An examination of the vibrational and electronic spectra reveals spectral features that allow these species to be uniquely distinguished.

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“…For H 2 O 2 , the uncertainty in the enthalpy of formation is calculated using the experimental uncertainties in the heat of vaporization ((0.13 kJ/mol) and heat of decomposition ((0.08 kJ/mol) reported in the original calorimetric measurements of Gigue `re and co-workers, 11 from which the formation enthalpy was found. 12 The HO-OH bond dissociation energy, 17 051.8 ( 3.4 cm -1 , is taken from the infrared-optical double resonance measurements of Luo and co-workers. 13 Combining the data gives D 0 [OH(X 2 Π 3/2 )] ) 35 589 ( 12 cm -1 .…”

Section: Determination Of D 0 For Oh(x 2 π 3/2 )mentioning

confidence: 99%

The Dissociation Energy of OH(X²Π_3/2) and the Enthalpy of Formation of OH(X²Π_3/2), ClOH, and BrOH from Thermochemical Cycles

Joens

2001

J. Phys. Chem. A

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Through the use of available experimental data and thermochemical cycles, improved values for the enthalpy of formation and dissociation energy of the hydroxyl radical have been found. The results of the analysis give Δ [OH(X2Π3/2)] = 37.14 ± 0.12 kJ/mol, D 0[OH(X2Π3/2)] = 35 584 ± 10 cm-1, and D 0[OH(A2Σ+)] = 19 011 ± 10 cm-1. These results are consistent with those found from H2O photoionization experiments but have a factor of 3 smaller uncertainty than the best results from the photoionization studies. The results disagree with the presently accepted values for these quantities, obtained from an analysis of spectroscopic data on the hydroxyl radical. Based on the new value for the enthalpy of formation of hydroxyl radical and additional experimental data, values for the enthalpy of formation have been found for ClOH (Δ = −73.99 ± 0.12 kJ/mol) and BrOH (Δ = −47.7 ± 1.8 kJ/mol).

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Recommended Values for the Thermodynamic Properties of Hydrogen and Deuterium Peroxides¹

Cited by 26 publications

References 0 publications

Study of the Stability of BrClO₃ Isomers

Study of the Stability of BrClO₃ Isomers

Structures, Relative Stabilities, and Vibrational Spectra of Isomers of HClO₃

The Dissociation Energy of OH(X²Π_3/2) and the Enthalpy of Formation of OH(X²Π_3/2), ClOH, and BrOH from Thermochemical Cycles

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Recommended Values for the Thermodynamic Properties of Hydrogen and Deuterium Peroxides1

Cited by 26 publications

References 0 publications

Study of the Stability of BrClO3 Isomers

Study of the Stability of BrClO3 Isomers

Structures, Relative Stabilities, and Vibrational Spectra of Isomers of HClO3

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

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Recommended Values for the Thermodynamic Properties of Hydrogen and Deuterium Peroxides¹

Study of the Stability of BrClO₃ Isomers

Study of the Stability of BrClO₃ Isomers

Structures, Relative Stabilities, and Vibrational Spectra of Isomers of HClO₃

The Dissociation Energy of OH(X²Π_3/2) and the Enthalpy of Formation of OH(X²Π_3/2), ClOH, and BrOH from Thermochemical Cycles