{"_id":"EkF9wKXZH7342quv2","bibbaseid":"dawes-jiang-guo-uvabsorptionspectrumandphotodissociationchannelsofthesimplestcriegeeintermediatech2oo-2014","downloads":0,"creationDate":"2017-01-12T21:32:06.963Z","title":"UV absorption spectrum and photodissociation channels of the simplest Criegee intermediate (CH2OO).","author_short":["Dawes, R.","Jiang, B.","Guo, H."],"year":2014,"bibtype":"article","biburl":null,"bibdata":{"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","bibtex":"@article{\n title = {UV absorption spectrum and photodissociation channels of the simplest Criegee intermediate (CH2OO).},\n type = {article},\n year = {2014},\n identifiers = {[object Object]},\n websites = {http://www.ncbi.nlm.nih.gov/pubmed/25470300},\n month = {12},\n day = {3},\n id = {5764ebc5-523d-3132-b4d9-fa763b63a1e9},\n created = {2015-01-17T06:16:27.000Z},\n accessed = {2014-12-24},\n file_attached = {true},\n profile_id = {20dfd46a-aca3-3bc6-a8b4-f2c5cd8fb12d},\n group_id = {63e349d6-2c70-3938-9e67-2f6483f6cbab},\n last_modified = {2015-01-30T05:02:45.000Z},\n read = {false},\n starred = {false},\n authored = {false},\n confirmed = {false},\n hidden = {false},\n 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.},\n bibtype = {article},\n author = {Dawes, Richard and Jiang, Bin and Guo, Hua},\n journal = {Journal of the American Chemical Society}\n}","author_short":["Dawes, R.","Jiang, B.","Guo, H."],"urls":{"Paper":"http://bibbase.org/service/mendeley/9edae5ec-3a23-3830-8934-2c27bef6ccbe/file/44282478-3cf3-cf95-11e9-47001ad344d6/2014-UV_absorption_spectrum_and_photodissociation_channels_of_the_simplest_Criegee_intermediate_(CH2OO)..pdf.pdf","Website":"http://www.ncbi.nlm.nih.gov/pubmed/25470300"},"bibbaseid":"dawes-jiang-guo-uvabsorptionspectrumandphotodissociationchannelsofthesimplestcriegeeintermediatech2oo-2014","role":"author","downloads":0},"search_terms":["absorption","spectrum","photodissociation","channels","simplest","criegee","intermediate","ch2oo","dawes","jiang","guo"],"keywords":[],"authorIDs":[]}