@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} }