INTERMEDIATES OF NITRIC OXIDE OXIDATION ON THE SINGLET POTENTIAL ENERGY SURFACE |
| 2 | |
| 2009 |
| scientific article | 544.431+544.18 | ||
| 96-101 | reaction mechanism, oxidation, nitric oxide, activation energy, bifurcation, potential energy surface |
| The structure, energy, vibrational frequencies and thermodynamic parameters of singlet intermediates of the nitrogen
oxide (II) thermal gas-phase oxidation have been studied by the DFT methods (B3LYP/6-311+G(2d) and
TPSS/6-311+G(2d)). Local minima of PES corresponding to various N2O4 isomers ( |
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