Note: Accurate ab initio predictions of ionization energies of propargyl and allyl radicals: Revisited

摘要

We have reexamined the ionization energies (IEs) of propargyl (CH _2CCH) and allyl (CH _2CHCH _2) radicals using the CCSDTQ(full) complete basis set method. Both IE predictions, IE(CH _2CCH) 8.706 eV and IE(CH _2CHCH _2) 8.144 eV, are found to compare favorably with the most recent experimental IE values of 8.6982 0.0005 eV for propargyl radical and 8.1314 0.0003 and 8.1309 0.0003 eV for allyl radical determined by rotationally resolved photoelectron measurements.