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Electron Transition Current Density in Molecules. 3. Ab Initio Calculations for Vibrational Transitions in Ethylene and Formaldehyde

✍ Scribed by Freedman, Teresa B.; Shih, Mei-Ling; Lee, Eunah; Nafie, Laurence A.


Book ID
120239579
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
543 KB
Volume
119
Category
Article
ISSN
0002-7863

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## Abstract Rate coefficients for the reaction of the hydroxyl radical with CH~3~OCH~2~F (HFE‐161) were computed using transition state theory coupled with ab initio methods, viz., MP2, G3MP2, and G3B3 theories in the temperature range of 200–400 K. Structures of the reactants and transition states