The hydrogen abstraction reactions of OH radicals with CHβCHβCHβCl and CHβCHClCHβ (R2) have been investigated theoretically by a dual-level direct dynamics method. The optimized geometries and frequencies of the stationary points are calculated at the B3LYP/6-311G(d,p) level. To improve the reaction
Direct study of the reactions of CH2OH and CH3CHOH radicals with O(3P) atoms
β Scribed by H.H. Grotheer; G. Riekert; D. Walter; Th. Just
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 498 KB
- Volume
- 148
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
The reactions of 0( 'P) atoms with CH,OH and CH,CHOH have been measured directly for the first time. In a discharge flow reactor CH,OH/CH,CHOH profiles were monitored at ambient temperature and in an excess of 0 atoms by a mass spectrometer, working at low electron energies. The effect of subsequent reactions was accounted for. Within our accuracy both reactions have the same rate coefficient, namely (1.5 *OS) x lo-"'cm'/s (300 K). The effect oftheradical+O reactions on earlier CH,OH+O and C,H,OH+ 0 studies is discussed.
π SIMILAR VOLUMES
CH,CHOH radicals have been studied using a pulse radiolysis/kinetic absorption technique. The UV spectrum of this species has been measured at wavelengths between 230 and 300 nm with a maximum absorption cross-section of 3.6 x lo-" cm2 molecule-' at 238 nm. Kinetic studies at 300 K yielded rate cons
## Abstract A dualβlevel direct dynamic method is employed to study the reaction mechanisms of CF~3~CH~2~OCHF~2~ (HFEβ245fa2; HFEβ245mf) with the OH radicals and Cl atoms. Two hydrogen abstraction channels and two displacement processes are found for each reaction. For further study, the reaction m
Rate constants for the reactions of OH radicals and Cl atoms with CH,CH,NO>, CH,CH,CH,NO,, CH3CH2CH2CHzN02, and CH,CH2CH2CH,CH2N02 have been determined at 295+3 K and a total pressure of approximately 1 atm. The OH rate data were obtained using both the absolute rate technique of pulse radiolysis co
The multiple-channel reactions OH 1 CH 3 SCH 3 ? products, CF 3 1 CH 3 SCH 3 ? products, and CH 3 1 CH 3 SCH 3 ? products are investigated by direct dynamics method. The optimized geometries, frequencies, and minimum energy path are all obtained at the MP2/6-311G(d,p) level, and energetic informatio