| Autor: |
Karton, Amir, Kettner, Marcus, Wild, Duncan Andrew |
| Rok vydání: |
2013 |
| Předmět: |
|
| Zdroj: |
Chem.Phys.Let. 585 (2013) 15-20 |
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1016/j.cplett.2013.08.075 |
| Popis: |
High level ab initio calculations were undertaken on the CH$_2$OO anion and neutral species to predict the electron affinity and anion photoelectron spectrum. The electron affinity of CH$_2$OO, 0.567 eV, and barrier height for dissociation of CH$_2$OO$^-$ to O$^-$ and CH$_2$O, 16.5 kJ mol$^{-1}$, are obtained by means of the W3-F12 thermochemical protocol. Two major geometric differences between the anion and neutral, being the dihedral angle of the terminal hydrogen atoms with respect to C-O-O plane, and the O-O bond length, are reflected in the predicted spectrum as pronounced vibrational progressions. |
| Databáze: |
arXiv |
| Externí odkaz: |
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