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
The SPCl2F- phosphoranyl radical: An ESR and ab initio quantum chemical study
✍ Scribed by RenÉ A.J. Janssen; Henk M. Buck
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 420 KB
- Volume
- 132
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The Brandi reaction is the transformation of spiro[cyclopropane-1,5Ј-isoxazolidines] into tetrahydropyridones under thermal conditions. According to calculations performed by the restricted and unrestricted density functional theory and post-Hartree-Fock single-and multireference methods of ab initi
Ab initio SCF calculations with the 6 -3 1 ~ basis set for the thymine dimer (cys-syn form) and the thymine dimer radical cation are reported. The fusion of the thymine bases at the C5 and C6 positions involves the formation of a cyclobutane ring with puckering. The puckering causes a notable differ
In contrast with previous studies, it is found that the most stable structure of the GeH: radical cation has C, symmetry and the relative stability decreases in the order C,> Crv> D2.+ In addition no Cgv structure can be a minimum on the potential energy surface of GeH: . The most stable C, structur