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
Atmospheric chemistry of titan: ab initio study of the reaction between nitrogen atoms and methyl radicals
โ Scribed by Gonzalez, Carlos; Schlegel, H. B.
- Book ID
- 127222343
- Publisher
- American Chemical Society
- Year
- 1992
- Tongue
- English
- Weight
- 543 KB
- Volume
- 114
- Category
- Article
- ISSN
- 0002-7863
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๐ SIMILAR VOLUMES
Ab initio self-consistent field theory, second-order Moller-Plesset perturbation theory, hybrid density functional theory (B3LYP), coupled cluster theory including single and double excitations and with non-iterative inclusion of triple excitations calculations have been used to examine the structur
Addition of metbyl radicals to ethylene and acetylene has been studwd by nb mitio molecular-orbital calculauons In agreemen! with expcrimenlal dam, we find that, although addition IO ethylene is charactenred by a lower activation energy. addition LO acetylene is faster due to the opposile and larger