Substituent effects on the spectroscopic properties of Criegee intermediates.

Abstract

Restricted coupled cluster RCCSD(T) and explicitly correlated coupled cluster RCCSD(T)-F12 methods have been applied to investigate the electronic structures, rotational constants, and harmonic vibrational frequencies of the simplest Criegee intermediate (CH2OO) and its methyl and vinyl substituted analogs. The vinyl substitution of hydrogen in CH2OO… (More)
DOI: 10.1063/1.4998170

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Cite this paper

@article{Trabelsi2017SubstituentEO, title={Substituent effects on the spectroscopic properties of Criegee intermediates.}, author={Tarek Trabelsi and Manoj Kumar and Joseph S Francisco}, journal={The Journal of chemical physics}, year={2017}, volume={147 16}, pages={164303} }