Photofragmentation appearance energy and reaction path
Photofragmentation appearance energy and reaction path
- Prediction of products generated by decomposition under photon irradiation (transition state and final products).
Density functional theory and single-point coupled cluster calculations can be used to provide an overall insight into the energetics and structure of the different ionic/neutral products of the fragmentation processes..
- Calculation of appearance energies.
CASE STUDIES
- A. Cartoni, A. R. Casavola et al.
Insights into 2- and 4(5)-Nitroimidazole Decomposition into Relevant Ions and Molecules Induced by VUV Ionization
J. Phys. Chem. A 2018, 122, 16, 4031–4041
- A. Cartoni, A.R. Casavola at al.
VUV Photofragmentation of CH2I2+. The [CH2I-I]+ Iso-diiodomethane Intermediate in the I-Loss Channel from [CH2I2]+
J. Phys. Chem. A 2015, 119, 16, 3704–3709
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