Sneaking Up On The Criegee Intermediate From Below: Predicted Photoelectron Spectrum Of The CH_2OO^- Anion And W3-F12 Electron Affinity Of CH_2OO

Abstract

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.

References in corpus (1)

• W4 theory for computational thermochemistry: in pursuit of confident sub-kJ/mol predictions

Cited by in corpus (1)

• The CH3CHOO `Criegee Intermediate' and its anion: Isomers, Infrared spectra, and W3-F12 energetics