– Anion And W3-F12 Electron Affinity Of

High level ab initio calculations were undertaken on the CH2OO anion and neutral species to predict the electron affinity and anion photoelec-tron spectrum. The electron affinity of CH2OO, 0.567 eV, and barrier height for dissociation of CH2OO – to O – and CH2O, 16.5 kJmol−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. ∗Author to whom correspondence should be addressed. 1 a