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

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Original languageEnglish
Article number246101
Journal / PublicationJournal of Chemical Physics
Volume135
Issue number24
Publication statusPublished - 28 Dec 2011

Abstract

We have reexamined the ionization energies (IEs) of propargyl (CH2CCH) and allyl (CH2CHCH2) radicals using the CCSDTQ(full) complete basis set method. Both IE predictions, IE(CH2CCH) = 8.706 eV and IE(CH2CHCH2) = 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. © 2011 American Institute of Physics.