Theoretical studies of atmospheric molecules: SCF and correlated energy levels for the NO2, NO2+and NO2−systems
✍ Scribed by Patrick J. Fortune; Bruce J. Rosenberg; Walter B. England; Arnold C. Wahl
- Publisher
- Springer
- Year
- 1977
- Tongue
- English
- Weight
- 419 KB
- Volume
- 46
- Category
- Article
- ISSN
- 1432-2234
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## Abstract Six density function theory methods (B3LYP, B3P86, MPWB1K1, MPWPW91, PBEPBE, TPSS1KCIS3) were used to calculate bond dissociation enthalpies of nitro compounds, where the B3P86 method was found to give the most accurate predictions. Using the B3P86 method __meta__‐ and __para__‐substitu
## Abstract For Abstract see ChemInform Abstract in Full Text.
The equilibrium constant, K,, of the reaction NO2 + NO3 + M N z O ~ + M has been determined for a small range of temperatures around room temperature in air at 740 torr by direct spectroscopical measurements of NOz, NOS, and NzOs. At 298 K, K, was determined as (3.73 2 0.61) x lo-'' cm3 molecule-'.
Pulse radiolysis was used to study the kinetics of the reactions of CH 3 C(O)CH 2 O 2 radicals with NO and NO 2 at By monitoring the rate of formation and decay of NO 2 295 K. using its absorption at the rate constants 400 and 450 nm k(CH C(O)CH O ϩ NO) ϭ (8 Ϯ 3 2 2 and were de-Ϫ12 Ϫ12 3 Ϫ1 Ϫ1 2) ϫ