The Ideal Gas Thermochemistry of Oxonium Cations

Abstract

The ideal gas thermochemistry of 20 carbon oxonium cations were calculated for the first time using the DFT G3B3 method. The cations are CH–OH2+,oxonium methylidene; CH2–OH2+, methylene oxonium radical; CH3–OH2+, protonated methanol cation (methyl oxonium), Rydberg cation; CH3O═CH2+, oxonium methylmethylene; [CH2–CH2]OH+, CH3OH–CH2+, (CH3)2OH+, (CH3)3O+, n-C3H7OH2+, (CH3)2CHOH2+, (CH3)2OCH2+, CH3[CH–CH2]OH+, [CH2–CH2–CH2]OH+, (CH3)2OC2H5+, [CH2–CH2–CH2–CH2]OH+, C2H5OH2+, (C2H5)2OH+, (C2H5)2OCH3+, [CH2–CH2–CH2–CH2–CH2]OH+, and (C2H5)3O+. The thermochemical data are presented as seven-term NASA polynomials, to be used by chemical kineticists.