A Zeeman level crossing study of the symmetry of the potential hindering the torsional oscillator CH3
β Scribed by W.T. Sobol; I.G. Cameron; M.M. Pintar
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 489 KB
- Volume
- 152
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
## Abstract By means of the dualβlevel direct dynamics method, the mechanisms of the reactions, CH~3~CF~2~Cl + OH β products (R1) and CH~3~CFCl~2~ + OH β products (R2), are studied over a wide temperature range 200β2000 K. The optimized geometries and frequencies of the stationary points are calcul
## Abstract The mechanisms of the reactions: CH~3~CFCl~2~ + Cl (R1) and CH~3~CF~2~Cl + Cl (R2) are studied over a wide temperature range (200β3000 K) using the dualβlevel direct dynamics method. The minimum energy path calculation is carried out at the MP2/6β311G(d,p) and B3LYP/6β311G(d,p) levels,
The hydrogen and oxygen abstraction mechanism for the radical-radical reaction of CH 3 S with HOO has been investigated at the CCSD(T)/aug-cc-pVDZ//B3LYP/6-311+G(d,p) level of theory on both the singlet and triplet potential energy profiles. Four hydrogen abstraction channels and one oxygen abstract