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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/14452

Title: Benchmark theoretical study of the ionization energies, electron affinities and singlet-triplet energy gaps of azulene, phenanthrene, pyrene, chrysene and perylene
Authors: Huzak, M.
Hajgato, B.
Deleuze, M. S.
Issue Date: 2012
Publisher: ELSEVIER SCIENCE BV
Citation: CHEMICAL PHYSICS, 406, p. 55-64
Abstract: The vertical and adiabatic singlet-triplet energy gaps, electron affinities and ionization energies of azulene, phenanthrene, pyrene, chrysene, and perylene are computed by applying the principles of a focal point analysis onto a series of single-point calculations at the level of Hartree-Fock theory, second-, third-, and fourth-order Moller-Plesset perturbation theory, as well as coupled cluster theory including single, double and perturbative triple excitations, in conjunction with correlation consistent basis sets of improving quality. Results are supplemented with an extrapolation to the limit of an asymptotically complete basis set. According to our best estimates, azulene, phenanthrene, pyrene, chrysene, and perylene exhibit adiabatic singlet-triplet energy gaps of 1.79, 2.92, 2.22, 2.79 and 1.71 eV, respectively. In the same order, the corresponding adiabatic electron affinities (EAs) amount to 0.71, -0.08, -0.40, 0.24, and 0.87 eV, whereas benchmark values equal to 7.43, 8.01, 7.48, 7.66 and 7.15 eV, are found for the adiabatic ionization energies. (C) 2012 Elsevier B. V. All rights reserved.
Notes: [Huzak, M.; Deleuze, M. S.] Hasselt Univ, B-3590 Diepenbeek, Belgium. [Hajgato, B.] Free Univ Brussels VUB, Gen Chem Div, B-1050 Brussels, Belgium.
URI: http://hdl.handle.net/1942/14452
DOI: 10.1016/j.chemphys.2012.08.003
ISI #: 000310569800010
ISSN: 0065-2385
Category: A1
Type: Journal Contribution
Validation: ecoom, 2013
Appears in Collections: Center of Molecular and Materials Modelling

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