Theoretical Study of the Heats of Formation of SF, FSO, FSO2 and HSO Radicals
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M.P. Badenes
Standard heats of formation of SF, FSO, FSO2 and HSO radicals have been calculated with the hybrid B3LYP density functional using extended basis sets and with CBS-4M, CBS-q, CBS-Q and CBS-QB3 model chemistries. The values computed from bond dissociation enthalpies and atomization energies are typically 2-3 kcal mol-1 higher than those obtained from a large number of isodesmic reactions. Application of isodesmic reactions calculations with energies computed at the CBS-q level of theory yielded our best values of 0.2±1.0, -69.9±2.0, -96.2±3.0, and -4.4±1.5 kcal mol-1 for SF, FSO, FSO2 and HSO respectively. The values for the FSO and FSO2 reduce markedly the literature uncertainties while the values for the SF and HSO are in very good agreement with previous ab initio estimates.
Articles in the same Issue
- New Scheme for Measuring the Angular Momentum Spatial Anisotropy of Vibrationally Excited H2 via the I 1Πg State
- On the Dissipative Properties of Coherent Radiation
- Theoretical Study of the Heats of Formation of SF, FSO, FSO2 and HSO Radicals
- Evidence of a Cage Effect in Superfluid Helium Droplets
- Dynamics of Benzonitrile, Propylene Carbonate and Butylene Carbonate: the Influence of Molecular Shape and Flexibility on the Dielectric Relaxation Behaviour of Dipolar Aprotic Liquids
- Periodic Nanostructures
- Global Geometry Optimization of Molecular Clusters: TIP4P Water
- Molecular Dynamics Simulation of Femtosecond Pump-Probe Experiments on I2 in Ar Environments
- Guided-Ion Beam Measurements of Ar+ + Ar Symmetric Charge-transfer Cross Sections at Ion Energies Ranging from 0.2 to 300 eV
Articles in the same Issue
- New Scheme for Measuring the Angular Momentum Spatial Anisotropy of Vibrationally Excited H2 via the I 1Πg State
- On the Dissipative Properties of Coherent Radiation
- Theoretical Study of the Heats of Formation of SF, FSO, FSO2 and HSO Radicals
- Evidence of a Cage Effect in Superfluid Helium Droplets
- Dynamics of Benzonitrile, Propylene Carbonate and Butylene Carbonate: the Influence of Molecular Shape and Flexibility on the Dielectric Relaxation Behaviour of Dipolar Aprotic Liquids
- Periodic Nanostructures
- Global Geometry Optimization of Molecular Clusters: TIP4P Water
- Molecular Dynamics Simulation of Femtosecond Pump-Probe Experiments on I2 in Ar Environments
- Guided-Ion Beam Measurements of Ar+ + Ar Symmetric Charge-transfer Cross Sections at Ion Energies Ranging from 0.2 to 300 eV
