DOI: 10.1063/1.1589731. Benchmark theoretical study of the ionization threshold of benzene and oligoacenes

Benchmark theoretical study of the ionization threshold of benzene and oligoacenes

10.1063/1.1589731

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

In straightforward continuation of Green’s function studies of the ultraviolet photoelectron spectra of polycyclic aromatic compounds [Deleuze et al., J. Chem. Phys. 115, 5859 (2001); M. S. Deleuze, ibid. 116, 7012 (2002)], we present a benchmark theoretical determination of the ionization thresholds of benzene, naphthalene, anthracene, naphthacene (tetracene), pentacene, and hexacene, within chemical accuracy [0.02–0.07 eV]. The vertical ionization potentials of these compounds have been obtained from series of single-point calculations at the Hartree–Fock, second-, third-, and partial fourth-order Møller–Plesset (MP2, MP3, MP4SDQ) levels, and from coupled cluster calculations including single and double excitations (CCSD) as well as a perturbative estimate of connected triple excitations [CCSD(T)], using basis sets of improving quality, introducing up to 510, 790, 1070, 1350, 1630, and 1910 basis functions in the computations, respectively. A focal point analysis of the convergence of the calculated ionization potentials has been performed in order to extrapolate the CCSD(T) results to an asymptotically (cc-pV∞Z) complete basis set. The present results confirm the adequacy of the outer-valence Green’s function scheme for strongly correlated systems. Adiabatic ionization energies have been further determined by incorporating Beck-three-parameter Lee–Yang–Parr functional corrections for zero-point vibrational energies and for geometrical relaxations. Extension of the analysis to the CCSD(T)/cc-pV∞Z level shows that the energy minimum form of the benzene radical cation is an obtuse structure related to the 2B2g state. Isotopic shifts of the adiabatic ionization potentials, due to deuterium substitution of hydrogens, have also been discussed.

Bibliography

Deleuze, M. S., Claes, L., Kryachko, E. S., & FranÃ§ois, J.-P. (2003). Benchmark theoretical study of the ionization threshold of benzene and oligoacenes. The Journal of Chemical Physics, 119(6), 3106â3119.

Authors 4

M. S. Deleuze (first)
L. Claes (additional)
E. S. Kryachko (additional)
J.-P. François (additional)

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Dates

Type	When
Created	22 years, 1 month ago (July 24, 2003, 6:30 p.m.)
Deposited	1 year, 7 months ago (Feb. 5, 2024, 6:10 p.m.)
Indexed	3 days, 4 hours ago (Sept. 3, 2025, 6:06 a.m.)
Issued	22 years ago (Aug. 8, 2003)
Published	22 years ago (Aug. 8, 2003)
Published Print	22 years ago (Aug. 8, 2003)

Funders 0

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BibTeX

@article{Deleuze_2003, title={Benchmark theoretical study of the ionization threshold of benzene and oligoacenes}, volume={119}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1589731}, DOI={10.1063/1.1589731}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Deleuze, M. S. and Claes, L. and Kryachko, E. S. and François, J.-P.}, year={2003}, month=aug, pages={3106–3119} }

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  "abstract": "<jats:p>In straightforward continuation of Green\u2019s function studies of the ultraviolet photoelectron spectra of polycyclic aromatic compounds [Deleuze et al., J. Chem. Phys. 115, 5859 (2001); M. S. Deleuze, ibid.\u2008116, 7012 (2002)], we present a benchmark theoretical determination of the ionization thresholds of benzene, naphthalene, anthracene, naphthacene (tetracene), pentacene, and hexacene, within chemical accuracy [0.02\u20130.07 eV]. The vertical ionization potentials of these compounds have been obtained from series of single-point calculations at the Hartree\u2013Fock, second-, third-, and partial fourth-order M\u00f8ller\u2013Plesset (MP2, MP3, MP4SDQ) levels, and from coupled cluster calculations including single and double excitations (CCSD) as well as a perturbative estimate of connected triple excitations [CCSD(T)], using basis sets of improving quality, introducing up to 510, 790, 1070, 1350, 1630, and 1910 basis functions in the computations, respectively. A focal point analysis of the convergence of the calculated ionization potentials has been performed in order to extrapolate the CCSD(T) results to an asymptotically (cc-pV\u221eZ) complete basis set. The present results confirm the adequacy of the outer-valence Green\u2019s function scheme for strongly correlated systems. Adiabatic ionization energies have been further determined by incorporating Beck-three-parameter Lee\u2013Yang\u2013Parr functional corrections for zero-point vibrational energies and for geometrical relaxations. Extension of the analysis to the CCSD(T)/cc-pV\u221eZ level shows that the energy minimum form of the benzene radical cation is an obtuse structure related to the 2B2g state. Isotopic shifts of the adiabatic ionization potentials, due to deuterium substitution of hydrogens, have also been discussed.</jats:p>",
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