期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 117, 期 46, 页码 11665-11672出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp312076z
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资金
- Army Research Office [W911NF-11-1-0477]
We report a global potential energy surface (PES) for CH3NO2 based on fitting roughly 114 000 density functional theory (UB3LYP/6-311+g(d,p)) electronic energies. The PES is a precise, permutationally invariant fit to these energies. Properties of the PES are described, as are some preliminary quasiclassical trajectory calculations. An isomerization-roaming pathway to the CH3ONO isomer and then to the CH3O + NO products is found. Although the pathway occurs at larger distances than a related loose saddle-point on the PES, the pathway supports the supposition of such a pathway based on locating a loose first-order saddle point and associated IRC, reported previously by Zhu and Lin [Zhu, R. S.; Lin, M. C. Chem. Phys. Lett. 2009, 478, 11].
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