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Ab initio study of the structure and reactivity of H2CO.cntdot.H2O.bul.+ and related radical cations

✍ Scribed by Coitino, Elena L.; Lledos, Agusti; Serra, Ramon; Bertran, Juan; Ventura, Oscar N.

Book ID
126473468
Publisher
American Chemical Society
Year
1993
Tongue
English
Weight
695 KB
Volume
115
Category
Article
ISSN
0002-7863

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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