The Experts below are selected from a list of 66 Experts worldwide ranked by ideXlab platform
J V Michael - One of the best experts on this subject based on the ideXlab platform.
-
active thermochemical tables accurate Enthalpy of formation of hydroperoxyl radical ho2
Journal of Physical Chemistry A, 2006Co-Authors: Branko Ruscic, Reinhardt Pinzon, Melita L Morton, N K Srinivasan, M C Su, J W Sutherland, J V MichaelAbstract:Through the use of the Active Thermochemical Tables approach, the best currently available Enthalpy of formation of HO2 has been obtained as ΔfH298°(HO2) = 2.94 ± 0.06 kcal mol-1 (3.64 ± 0.06 kcal mol-1 at 0 K). The related Enthalpy of formation of the positive ion, HO2+, within the stationary electron convention is ΔfH298°(HO2+) = 264.71 ± 0.14 kcal mol-1 (265.41 ± 0.14 kcal mol-1 at 0 K), while that for the negative ion, HO2- (within the same convention), is ΔfH298°(HO2-) = −21.86 ± 0.11 kcal mol-1 (−21.22 ± 0.11 kcal mol-1 at 0 K). The related proton affinity of molecular oxygen is PA298(O2) = 100.98 ± 0.14 kcal mol-1 (99.81 ± 0.14 kcal mol-1 at 0 K), while the gas-phase acidity of H2O2 is ΔacidG298°(H2O2) = 369.08 ± 0.11 kcal mol-1, with the corresponding Enthalpy of Deprotonation of H2O2 of ΔacidH298°(H2O2) = 376.27 ± 0.11 kcal mol-1 (375.02 ± 0.11 kcal mol-1 at 0 K). In addition, a further improved Enthalpy of formation of OH is briefly outlined, ΔfH298°(OH) = 8.93 ± 0.03 kcal mol-1 (8.87 ± 0.03 kca...
-
active thermochemical tables accurate Enthalpy of formation of hydroperoxyl radical ho2
Journal of Physical Chemistry A, 2006Co-Authors: Branko Ruscic, Reinhardt Pinzon, Melita L Morton, N K Srinivasan, J W Sutherland, J V MichaelAbstract:Through the use of the Active Thermochemical Tables approach, the best currently available Enthalpy of formation of HO2 has been obtained as delta(f)H(o)298 (HO2) = 2.94 +/- 0.06 kcal mol(-1) (3.64 +/- 0.06 kcal mol(-1) at 0 K). The related Enthalpy of formation of the positive ion, HO2+, within the stationary electron convention is delta(f)H(o)298 (HO2+) = 264.71 +/- 0.14 kcal mol(-1) (265.41 +/- 0.14 kcal mol(-1) at 0 K), while that for the negative ion, HO2- (within the same convention), is delta(f)H(o)298 (HO2-) = -21.86 +/- 0.11 kcal mol(-1) (-21.22 +/- 0.11 kcal mol(-1) at 0 K). The related proton affinity of molecular oxygen is PA298(O2) = 100.98 +/- 0.14 kcal mol(-1) (99.81 +/- 0.14 kcal mol(-1) at 0 K), while the gas-phase acidity of H2O2 is delta(acid)G(o)298 (H2O2) = 369.08 +/- 0.11 kcal mol(-1), with the corresponding Enthalpy of Deprotonation of H2O2 of delta(acid)H(o)298 (H2O2) = 376.27 +/- 0.11 kcal mol(-1) (375.02 +/- 0.11 kcal mol(-1) at 0 K). In addition, a further improved Enthalpy of formation of OH is briefly outlined, delta(f)H(o)298 (OH) = 8.93 +/- 0.03 kcal mol(-1) (8.87 +/- 0.03 kcal mol(-1) at 0 K), together with new and more accurate enthalpies of formation of NO, delta(f)H(o)298 (NO) = 21.76 +/- 0.02 kcal mol(-1) (21.64 +/- 0.02 kcal mol(-1) at 0 K) and NO2, delta(f)H(o)298 (NO2) = 8.12 +/- 0.02 kcal mol(-1) (8.79 +/- 0.02 kcal mol(-1) at 0 K), as well as H(2)O(2) in the gas phase, delta(f)H(o)298 (H2O2) = -32.45 +/- 0.04 kcal mol(-1) (-31.01 +/- 0.04 kcal mol(-1) at 0 K). The new thermochemistry of HO2, together with other arguments given in the present work, suggests that the previous equilibrium constant for NO + HO2 --> OH + NO2 was underestimated by a factor of approximately 2, implicating that the OH + NO2 rate was overestimated by the same factor. This point is experimentally explored in the companion paper of Srinivasan et al. (next paper in this issue).
Branko Ruscic - One of the best experts on this subject based on the ideXlab platform.
-
active thermochemical tables accurate Enthalpy of formation of hydroperoxyl radical ho2
Journal of Physical Chemistry A, 2006Co-Authors: Branko Ruscic, Reinhardt Pinzon, Melita L Morton, N K Srinivasan, J W Sutherland, J V MichaelAbstract:Through the use of the Active Thermochemical Tables approach, the best currently available Enthalpy of formation of HO2 has been obtained as delta(f)H(o)298 (HO2) = 2.94 +/- 0.06 kcal mol(-1) (3.64 +/- 0.06 kcal mol(-1) at 0 K). The related Enthalpy of formation of the positive ion, HO2+, within the stationary electron convention is delta(f)H(o)298 (HO2+) = 264.71 +/- 0.14 kcal mol(-1) (265.41 +/- 0.14 kcal mol(-1) at 0 K), while that for the negative ion, HO2- (within the same convention), is delta(f)H(o)298 (HO2-) = -21.86 +/- 0.11 kcal mol(-1) (-21.22 +/- 0.11 kcal mol(-1) at 0 K). The related proton affinity of molecular oxygen is PA298(O2) = 100.98 +/- 0.14 kcal mol(-1) (99.81 +/- 0.14 kcal mol(-1) at 0 K), while the gas-phase acidity of H2O2 is delta(acid)G(o)298 (H2O2) = 369.08 +/- 0.11 kcal mol(-1), with the corresponding Enthalpy of Deprotonation of H2O2 of delta(acid)H(o)298 (H2O2) = 376.27 +/- 0.11 kcal mol(-1) (375.02 +/- 0.11 kcal mol(-1) at 0 K). In addition, a further improved Enthalpy of formation of OH is briefly outlined, delta(f)H(o)298 (OH) = 8.93 +/- 0.03 kcal mol(-1) (8.87 +/- 0.03 kcal mol(-1) at 0 K), together with new and more accurate enthalpies of formation of NO, delta(f)H(o)298 (NO) = 21.76 +/- 0.02 kcal mol(-1) (21.64 +/- 0.02 kcal mol(-1) at 0 K) and NO2, delta(f)H(o)298 (NO2) = 8.12 +/- 0.02 kcal mol(-1) (8.79 +/- 0.02 kcal mol(-1) at 0 K), as well as H(2)O(2) in the gas phase, delta(f)H(o)298 (H2O2) = -32.45 +/- 0.04 kcal mol(-1) (-31.01 +/- 0.04 kcal mol(-1) at 0 K). The new thermochemistry of HO2, together with other arguments given in the present work, suggests that the previous equilibrium constant for NO + HO2 --> OH + NO2 was underestimated by a factor of approximately 2, implicating that the OH + NO2 rate was overestimated by the same factor. This point is experimentally explored in the companion paper of Srinivasan et al. (next paper in this issue).
-
active thermochemical tables accurate Enthalpy of formation of hydroperoxyl radical ho2
Journal of Physical Chemistry A, 2006Co-Authors: Branko Ruscic, Reinhardt Pinzon, Melita L Morton, N K Srinivasan, M C Su, J W Sutherland, J V MichaelAbstract:Through the use of the Active Thermochemical Tables approach, the best currently available Enthalpy of formation of HO2 has been obtained as ΔfH298°(HO2) = 2.94 ± 0.06 kcal mol-1 (3.64 ± 0.06 kcal mol-1 at 0 K). The related Enthalpy of formation of the positive ion, HO2+, within the stationary electron convention is ΔfH298°(HO2+) = 264.71 ± 0.14 kcal mol-1 (265.41 ± 0.14 kcal mol-1 at 0 K), while that for the negative ion, HO2- (within the same convention), is ΔfH298°(HO2-) = −21.86 ± 0.11 kcal mol-1 (−21.22 ± 0.11 kcal mol-1 at 0 K). The related proton affinity of molecular oxygen is PA298(O2) = 100.98 ± 0.14 kcal mol-1 (99.81 ± 0.14 kcal mol-1 at 0 K), while the gas-phase acidity of H2O2 is ΔacidG298°(H2O2) = 369.08 ± 0.11 kcal mol-1, with the corresponding Enthalpy of Deprotonation of H2O2 of ΔacidH298°(H2O2) = 376.27 ± 0.11 kcal mol-1 (375.02 ± 0.11 kcal mol-1 at 0 K). In addition, a further improved Enthalpy of formation of OH is briefly outlined, ΔfH298°(OH) = 8.93 ± 0.03 kcal mol-1 (8.87 ± 0.03 kca...
-
A PHOTOIONIZATION STUDY of THE HYDROPEROXYL RADICAL, HO2, AND HYDROGEN PEROXIDE, H2O2
Journal of Electron Spectroscopy and Related Phenomena, 1998Co-Authors: Maritoni Litorja, Branko RuscicAbstract:Abstract Hydrogen peroxide and the hydroperoxyl radical have been studied by photoionization mass spectrometry. The radical has been produced in situ from H 2 O 2 by hydrogen abstraction with fluorine atoms produced in a microwave discharge. The adiabatic ionization energy of the hydroperoxyl radical has been measured as IE(HO 2 )=11.352±0.007 eV, while that of hydrogen peroxide has been determined to be IE(H 2 O 2 )=10.631±0.007 eV. The OH + and HO 2 + fragments from H 2 O 2 were also measured and their threshold behavior was analyzed in terms of model functions. The 0 K appearance energy of the HO 2 + fragment was determined to be AE 0 (HO 2 + /H 2 O 2 )=15.112±0.035 eV. From these values, the O–H bond dissociation energy in hydrogen peroxide of D 0 (H–OOH)=86.7±0.8 kcal mol −1 (87.9±0.8 kcal mol −1 at 298 K) was determined, yielding the Enthalpy of formation of the hydroperoxyl radical of Δ H f 0 ⊖ (HO 2 )=4.0±0.8 kcal mol −1 (3.3±0.8 kcal mol −1 at 298 K), and also implying the proton affinity of oxygen of PA(O 2 )=100.6±0.8 kcal mol −1 and the Enthalpy of Deprotonation of hydrogen peroxide of Δ H acid 298 ⊖ (H 2 O 2 )=376.4±0.8 kcal mol −1 .
Melita L Morton - One of the best experts on this subject based on the ideXlab platform.
-
active thermochemical tables accurate Enthalpy of formation of hydroperoxyl radical ho2
Journal of Physical Chemistry A, 2006Co-Authors: Branko Ruscic, Reinhardt Pinzon, Melita L Morton, N K Srinivasan, M C Su, J W Sutherland, J V MichaelAbstract:Through the use of the Active Thermochemical Tables approach, the best currently available Enthalpy of formation of HO2 has been obtained as ΔfH298°(HO2) = 2.94 ± 0.06 kcal mol-1 (3.64 ± 0.06 kcal mol-1 at 0 K). The related Enthalpy of formation of the positive ion, HO2+, within the stationary electron convention is ΔfH298°(HO2+) = 264.71 ± 0.14 kcal mol-1 (265.41 ± 0.14 kcal mol-1 at 0 K), while that for the negative ion, HO2- (within the same convention), is ΔfH298°(HO2-) = −21.86 ± 0.11 kcal mol-1 (−21.22 ± 0.11 kcal mol-1 at 0 K). The related proton affinity of molecular oxygen is PA298(O2) = 100.98 ± 0.14 kcal mol-1 (99.81 ± 0.14 kcal mol-1 at 0 K), while the gas-phase acidity of H2O2 is ΔacidG298°(H2O2) = 369.08 ± 0.11 kcal mol-1, with the corresponding Enthalpy of Deprotonation of H2O2 of ΔacidH298°(H2O2) = 376.27 ± 0.11 kcal mol-1 (375.02 ± 0.11 kcal mol-1 at 0 K). In addition, a further improved Enthalpy of formation of OH is briefly outlined, ΔfH298°(OH) = 8.93 ± 0.03 kcal mol-1 (8.87 ± 0.03 kca...
-
active thermochemical tables accurate Enthalpy of formation of hydroperoxyl radical ho2
Journal of Physical Chemistry A, 2006Co-Authors: Branko Ruscic, Reinhardt Pinzon, Melita L Morton, N K Srinivasan, J W Sutherland, J V MichaelAbstract:Through the use of the Active Thermochemical Tables approach, the best currently available Enthalpy of formation of HO2 has been obtained as delta(f)H(o)298 (HO2) = 2.94 +/- 0.06 kcal mol(-1) (3.64 +/- 0.06 kcal mol(-1) at 0 K). The related Enthalpy of formation of the positive ion, HO2+, within the stationary electron convention is delta(f)H(o)298 (HO2+) = 264.71 +/- 0.14 kcal mol(-1) (265.41 +/- 0.14 kcal mol(-1) at 0 K), while that for the negative ion, HO2- (within the same convention), is delta(f)H(o)298 (HO2-) = -21.86 +/- 0.11 kcal mol(-1) (-21.22 +/- 0.11 kcal mol(-1) at 0 K). The related proton affinity of molecular oxygen is PA298(O2) = 100.98 +/- 0.14 kcal mol(-1) (99.81 +/- 0.14 kcal mol(-1) at 0 K), while the gas-phase acidity of H2O2 is delta(acid)G(o)298 (H2O2) = 369.08 +/- 0.11 kcal mol(-1), with the corresponding Enthalpy of Deprotonation of H2O2 of delta(acid)H(o)298 (H2O2) = 376.27 +/- 0.11 kcal mol(-1) (375.02 +/- 0.11 kcal mol(-1) at 0 K). In addition, a further improved Enthalpy of formation of OH is briefly outlined, delta(f)H(o)298 (OH) = 8.93 +/- 0.03 kcal mol(-1) (8.87 +/- 0.03 kcal mol(-1) at 0 K), together with new and more accurate enthalpies of formation of NO, delta(f)H(o)298 (NO) = 21.76 +/- 0.02 kcal mol(-1) (21.64 +/- 0.02 kcal mol(-1) at 0 K) and NO2, delta(f)H(o)298 (NO2) = 8.12 +/- 0.02 kcal mol(-1) (8.79 +/- 0.02 kcal mol(-1) at 0 K), as well as H(2)O(2) in the gas phase, delta(f)H(o)298 (H2O2) = -32.45 +/- 0.04 kcal mol(-1) (-31.01 +/- 0.04 kcal mol(-1) at 0 K). The new thermochemistry of HO2, together with other arguments given in the present work, suggests that the previous equilibrium constant for NO + HO2 --> OH + NO2 was underestimated by a factor of approximately 2, implicating that the OH + NO2 rate was overestimated by the same factor. This point is experimentally explored in the companion paper of Srinivasan et al. (next paper in this issue).
N K Srinivasan - One of the best experts on this subject based on the ideXlab platform.
-
active thermochemical tables accurate Enthalpy of formation of hydroperoxyl radical ho2
Journal of Physical Chemistry A, 2006Co-Authors: Branko Ruscic, Reinhardt Pinzon, Melita L Morton, N K Srinivasan, M C Su, J W Sutherland, J V MichaelAbstract:Through the use of the Active Thermochemical Tables approach, the best currently available Enthalpy of formation of HO2 has been obtained as ΔfH298°(HO2) = 2.94 ± 0.06 kcal mol-1 (3.64 ± 0.06 kcal mol-1 at 0 K). The related Enthalpy of formation of the positive ion, HO2+, within the stationary electron convention is ΔfH298°(HO2+) = 264.71 ± 0.14 kcal mol-1 (265.41 ± 0.14 kcal mol-1 at 0 K), while that for the negative ion, HO2- (within the same convention), is ΔfH298°(HO2-) = −21.86 ± 0.11 kcal mol-1 (−21.22 ± 0.11 kcal mol-1 at 0 K). The related proton affinity of molecular oxygen is PA298(O2) = 100.98 ± 0.14 kcal mol-1 (99.81 ± 0.14 kcal mol-1 at 0 K), while the gas-phase acidity of H2O2 is ΔacidG298°(H2O2) = 369.08 ± 0.11 kcal mol-1, with the corresponding Enthalpy of Deprotonation of H2O2 of ΔacidH298°(H2O2) = 376.27 ± 0.11 kcal mol-1 (375.02 ± 0.11 kcal mol-1 at 0 K). In addition, a further improved Enthalpy of formation of OH is briefly outlined, ΔfH298°(OH) = 8.93 ± 0.03 kcal mol-1 (8.87 ± 0.03 kca...
-
active thermochemical tables accurate Enthalpy of formation of hydroperoxyl radical ho2
Journal of Physical Chemistry A, 2006Co-Authors: Branko Ruscic, Reinhardt Pinzon, Melita L Morton, N K Srinivasan, J W Sutherland, J V MichaelAbstract:Through the use of the Active Thermochemical Tables approach, the best currently available Enthalpy of formation of HO2 has been obtained as delta(f)H(o)298 (HO2) = 2.94 +/- 0.06 kcal mol(-1) (3.64 +/- 0.06 kcal mol(-1) at 0 K). The related Enthalpy of formation of the positive ion, HO2+, within the stationary electron convention is delta(f)H(o)298 (HO2+) = 264.71 +/- 0.14 kcal mol(-1) (265.41 +/- 0.14 kcal mol(-1) at 0 K), while that for the negative ion, HO2- (within the same convention), is delta(f)H(o)298 (HO2-) = -21.86 +/- 0.11 kcal mol(-1) (-21.22 +/- 0.11 kcal mol(-1) at 0 K). The related proton affinity of molecular oxygen is PA298(O2) = 100.98 +/- 0.14 kcal mol(-1) (99.81 +/- 0.14 kcal mol(-1) at 0 K), while the gas-phase acidity of H2O2 is delta(acid)G(o)298 (H2O2) = 369.08 +/- 0.11 kcal mol(-1), with the corresponding Enthalpy of Deprotonation of H2O2 of delta(acid)H(o)298 (H2O2) = 376.27 +/- 0.11 kcal mol(-1) (375.02 +/- 0.11 kcal mol(-1) at 0 K). In addition, a further improved Enthalpy of formation of OH is briefly outlined, delta(f)H(o)298 (OH) = 8.93 +/- 0.03 kcal mol(-1) (8.87 +/- 0.03 kcal mol(-1) at 0 K), together with new and more accurate enthalpies of formation of NO, delta(f)H(o)298 (NO) = 21.76 +/- 0.02 kcal mol(-1) (21.64 +/- 0.02 kcal mol(-1) at 0 K) and NO2, delta(f)H(o)298 (NO2) = 8.12 +/- 0.02 kcal mol(-1) (8.79 +/- 0.02 kcal mol(-1) at 0 K), as well as H(2)O(2) in the gas phase, delta(f)H(o)298 (H2O2) = -32.45 +/- 0.04 kcal mol(-1) (-31.01 +/- 0.04 kcal mol(-1) at 0 K). The new thermochemistry of HO2, together with other arguments given in the present work, suggests that the previous equilibrium constant for NO + HO2 --> OH + NO2 was underestimated by a factor of approximately 2, implicating that the OH + NO2 rate was overestimated by the same factor. This point is experimentally explored in the companion paper of Srinivasan et al. (next paper in this issue).
Reinhardt Pinzon - One of the best experts on this subject based on the ideXlab platform.
-
active thermochemical tables accurate Enthalpy of formation of hydroperoxyl radical ho2
Journal of Physical Chemistry A, 2006Co-Authors: Branko Ruscic, Reinhardt Pinzon, Melita L Morton, N K Srinivasan, M C Su, J W Sutherland, J V MichaelAbstract:Through the use of the Active Thermochemical Tables approach, the best currently available Enthalpy of formation of HO2 has been obtained as ΔfH298°(HO2) = 2.94 ± 0.06 kcal mol-1 (3.64 ± 0.06 kcal mol-1 at 0 K). The related Enthalpy of formation of the positive ion, HO2+, within the stationary electron convention is ΔfH298°(HO2+) = 264.71 ± 0.14 kcal mol-1 (265.41 ± 0.14 kcal mol-1 at 0 K), while that for the negative ion, HO2- (within the same convention), is ΔfH298°(HO2-) = −21.86 ± 0.11 kcal mol-1 (−21.22 ± 0.11 kcal mol-1 at 0 K). The related proton affinity of molecular oxygen is PA298(O2) = 100.98 ± 0.14 kcal mol-1 (99.81 ± 0.14 kcal mol-1 at 0 K), while the gas-phase acidity of H2O2 is ΔacidG298°(H2O2) = 369.08 ± 0.11 kcal mol-1, with the corresponding Enthalpy of Deprotonation of H2O2 of ΔacidH298°(H2O2) = 376.27 ± 0.11 kcal mol-1 (375.02 ± 0.11 kcal mol-1 at 0 K). In addition, a further improved Enthalpy of formation of OH is briefly outlined, ΔfH298°(OH) = 8.93 ± 0.03 kcal mol-1 (8.87 ± 0.03 kca...
-
active thermochemical tables accurate Enthalpy of formation of hydroperoxyl radical ho2
Journal of Physical Chemistry A, 2006Co-Authors: Branko Ruscic, Reinhardt Pinzon, Melita L Morton, N K Srinivasan, J W Sutherland, J V MichaelAbstract:Through the use of the Active Thermochemical Tables approach, the best currently available Enthalpy of formation of HO2 has been obtained as delta(f)H(o)298 (HO2) = 2.94 +/- 0.06 kcal mol(-1) (3.64 +/- 0.06 kcal mol(-1) at 0 K). The related Enthalpy of formation of the positive ion, HO2+, within the stationary electron convention is delta(f)H(o)298 (HO2+) = 264.71 +/- 0.14 kcal mol(-1) (265.41 +/- 0.14 kcal mol(-1) at 0 K), while that for the negative ion, HO2- (within the same convention), is delta(f)H(o)298 (HO2-) = -21.86 +/- 0.11 kcal mol(-1) (-21.22 +/- 0.11 kcal mol(-1) at 0 K). The related proton affinity of molecular oxygen is PA298(O2) = 100.98 +/- 0.14 kcal mol(-1) (99.81 +/- 0.14 kcal mol(-1) at 0 K), while the gas-phase acidity of H2O2 is delta(acid)G(o)298 (H2O2) = 369.08 +/- 0.11 kcal mol(-1), with the corresponding Enthalpy of Deprotonation of H2O2 of delta(acid)H(o)298 (H2O2) = 376.27 +/- 0.11 kcal mol(-1) (375.02 +/- 0.11 kcal mol(-1) at 0 K). In addition, a further improved Enthalpy of formation of OH is briefly outlined, delta(f)H(o)298 (OH) = 8.93 +/- 0.03 kcal mol(-1) (8.87 +/- 0.03 kcal mol(-1) at 0 K), together with new and more accurate enthalpies of formation of NO, delta(f)H(o)298 (NO) = 21.76 +/- 0.02 kcal mol(-1) (21.64 +/- 0.02 kcal mol(-1) at 0 K) and NO2, delta(f)H(o)298 (NO2) = 8.12 +/- 0.02 kcal mol(-1) (8.79 +/- 0.02 kcal mol(-1) at 0 K), as well as H(2)O(2) in the gas phase, delta(f)H(o)298 (H2O2) = -32.45 +/- 0.04 kcal mol(-1) (-31.01 +/- 0.04 kcal mol(-1) at 0 K). The new thermochemistry of HO2, together with other arguments given in the present work, suggests that the previous equilibrium constant for NO + HO2 --> OH + NO2 was underestimated by a factor of approximately 2, implicating that the OH + NO2 rate was overestimated by the same factor. This point is experimentally explored in the companion paper of Srinivasan et al. (next paper in this issue).