Determination of the heat of formation of oxygen containing radicals using density functional theory
- 1 July 1994
- journal article
- Published by Elsevier in Journal of Molecular Structure: THEOCHEM
- Vol. 310, 13-16
- https://doi.org/10.1016/s0166-1280(09)80078-x
Abstract
No abstract availableKeywords
This publication has 18 references indexed in Scilit:
- Heats of formation of oxygen-containing radicals from local spin density computationsThe Journal of Physical Chemistry, 1993
- Heat of formation of the hydroperoxyl radical (HO2) determined using density functional theoryMolecular Physics, 1992
- Heat of formation of the hydroperoxyl radical HO2. A direct determination from guided ion beam studies of oxygen-methane [O2+(2.PI.g, v = 0) + CH4] reactionThe Journal of Physical Chemistry, 1990
- Density-functional approximation for the correlation energy of the inhomogeneous electron gasPhysical Review B, 1986
- Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximationPhysical Review B, 1986
- The oxidation of HI at low temperatures and the heat of formation of HO2International Journal of Chemical Kinetics, 1983
- Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysisCanadian Journal of Physics, 1980
- On first-row diatomic molecules and local density modelsThe Journal of Chemical Physics, 1979
- On some approximations in applications of Xα theoryThe Journal of Chemical Physics, 1979
- A new computational approach to Slater’s SCF–Xα equationThe Journal of Chemical Physics, 1975