โ Scribed by Juang-Ling Sheu; Paul McMillan
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Ab initio calculations are used to examine the energetics for the reaction of FO radicals and H,O. Optimized geometries have been calculated for all reactants, transition states, and products at the unrestricted second-order Msller-Plesset perturbation level of theory. Both Msller-Plesset perturbati
Coupled pair functional, multiconfigurational second-order perturbation theory, and multireference CI methods have been applied in a calculation of the electron affinity of the oxygen molecule. The convergence of the theoretical result has been checked with respect to a systematic expansion of the o
Calculations are reported for the symmetric bending and stretching vibrational states of H30f and D30' including coupling between these two modes. The calculations were carried out by using a potential surface calculated by the SCT Cl method and expressed in terms of symmetric internal coordinates\_
The reaction of OH radicals with olefins is known to be important in atmospheric chemistry. From experimental data a global mechanism has been proposed, but the regioselectivity of the products is uncertain. In this work, the OH-propene-O 2 reaction has been studied with ab initio molecular orbital