Paper  Website  abstract   bibtex   

@article{
 title = {UV absorption spectrum and photodissociation channels of the simplest Criegee intermediate (CH2OO).},
 type = {article},
 year = {2014},
 identifiers = {[object Object]},
 websites = {http://www.ncbi.nlm.nih.gov/pubmed/25470300},
 month = {12},
 day = {3},
 id = {5764ebc5-523d-3132-b4d9-fa763b63a1e9},
 created = {2015-01-17T06:16:27.000Z},
 accessed = {2014-12-24},
 file_attached = {true},
 profile_id = {20dfd46a-aca3-3bc6-a8b4-f2c5cd8fb12d},
 group_id = {63e349d6-2c70-3938-9e67-2f6483f6cbab},
 last_modified = {2015-01-30T05:02:45.000Z},
 read = {false},
 starred = {false},
 authored = {false},
 confirmed = {false},
 hidden = {false},
 abstract = {The singlet states of the simplest Criegee intermediate (CH2OO) have been characterized along the O-O dissociation coordinate using explicitly-correlated MRCI-F12 electronic structure theory. It is found that a high-level treatment of dynamic electron-correlation is essential to accurately describe these states. We find a significant well on the B-state at the MRCI-F12 level with an equilibrium structure that differs substantially from that of the ground X-state. This well is presumably responsible for the apparent vibrational structure in some experimental UV absorption spectra, analogous to the structured Huggins band of the iso-electronic ozone. The B-state potential in the Franck-Condon region is sufficiently accurate that an absorption spectrum calculated with a one-dimensional model agrees remarkably well with experiment.},
 bibtype = {article},
 author = {Dawes, Richard and Jiang, Bin and Guo, Hua},
 journal = {Journal of the American Chemical Society}
}