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Sneaking up on the Criegee intermediate from below: Predicted photoelectron spectrum of the CH2OO− anion and W3-F12 electron affinity of CH2OO

Authors :
Amir Karton
Marcus Kettner
Duncan A. Wild
Source :
ResearcherID
Publication Year :
2013
Publisher :
Elsevier BV, 2013.

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.

Details

ISSN :
00092614
Volume :
585
Database :
OpenAIRE
Journal :
Chemical Physics Letters
Accession number :
edsair.doi.dedup.....a3daaff5a41a5d05d5c6f5656449329c