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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
- 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.
- Subjects :
- Chemical Physics (physics.chem-ph)
010304 chemical physics
Hydrogen
Photoemission spectroscopy
FOS: Physical sciences
General Physics and Astronomy
chemistry.chemical_element
Dihedral angle
010402 general chemistry
Photochemistry
01 natural sciences
7. Clean energy
Dissociation (chemistry)
0104 chemical sciences
Ion
Bond length
Crystallography
chemistry
Ab initio quantum chemistry methods
Criegee intermediate
Physics - Chemical Physics
0103 physical sciences
Physical and Theoretical Chemistry
Subjects
Details
- ISSN :
- 00092614
- Volume :
- 585
- Database :
- OpenAIRE
- Journal :
- Chemical Physics Letters
- Accession number :
- edsair.doi.dedup.....a3daaff5a41a5d05d5c6f5656449329c