Note: Accurate ab initio predictions of ionization energies of propargyl and allyl radicals: Revisited
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Dec 27, 2011
- Source ID
- 10.1063/1.3673443
Entities
People
- C. Y. Ng
- Kai-chung Lau
Organizations
- Air Force Office of Scientific Research
- City University of Hong Kong
- National Science Foundation
- United States Department of Energy
- University of California