TITLE

Dynamic polarizabilities of polyaromatic hydrocarbons using coupled-cluster linear response theory

AUTHOR(S)
Hammond, Jeff R.; Kowalski, Karol; deJong, Wibe A.
PUB. DATE
October 2007
SOURCE
Journal of Chemical Physics;10/14/2007, Vol. 127 Issue 14, p144105
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Coupled-cluster theory with single and double excitations is applied to the calculation of optical properties of large polyaromatic hydrocarbons. Dipole polarizabilities are reported for benzene, pyrene, and the oligoacenes sequence n=2–6. Dynamic polarizabilities were calculated on polyacences as large as pentacene for a single frequency and for benzene and pyrene at many frequencies. The basis set effect was studied for benzene using a variety of basis sets in the Pople [Theor. Chim. Acta 28, 213 (1973)] and Dunning [J. Chem. Phys. 90, 1007 (1989)] families up to aug-cc-pVQZ and the Sadlej pVTZ basis [Collect. Czech. Chem. Commun. 53, 1995 (1998)], which was used exclusively for the largest molecules. Geometries were optimized using HF, B3LYP, PBE0, and MP2 and compared to experiment to measure method dependence and the possible role of bond-length alternation. Finally, the polarizability results were compared to four common density functionals (B3LYP, BLYP, PBE0, PBE).
ACCESSION #
27086926

 

Related Articles

  • A compact spin-free coupled-cluster theory for open-shell systems. Datta, Dipayan; Mukherjee, Debashis // AIP Conference Proceedings;4/4/2008, Vol. 995 Issue 1, p53 

    We present in this Paper a brief account of a novel spin-free compact coupled cluster (CC) theory for simple open-shell configurations, e.g. doublet and biradicals, which are not necessarily single determinants. A new cluster Ansatz for the wave-operator is introduced, in which the spin-free...

  • Estimated MP2 and CCSD(T) interaction energies of n-alkane dimers at the basis set limit: Comparison of the methods of Helgaker et al. and Feller. Tsuzuki, Seiji; Honda, Kazumasa; Uchimaru, Tadafumi; Mikami, Masuhiro // Journal of Chemical Physics;3/21/2006, Vol. 124 Issue 11, p114304 

    The MP2 (the second-order Mo\ller-Plesset calculation) and CCSD(T) (coupled cluster calculation with single and double substitutions with noniterative triple excitations) interaction energies of all-trans n-alkane dimers were calculated using Dunning's [J. Chem. Phys. 90, 1007 (1989)]...

  • The low-lying electronic states of nickel cyanide and isocyanide: A theoretical investigation. Paul, Ankan; Yamaguchi, Yukio; Schaefer, Henry F.; Peterson, Kirk A. // Journal of Chemical Physics;1/21/2006, Vol. 124 Issue 3, p034310 

    At different levels of coupled cluster theory optimum structures, energetics, and harmonic vibrational frequencies for several low-lying doublet and quartet electronic states of linear NiCN and NiNC were studied using four contracted Gaussian basis sets, ranging from Ni[6s5p4d2f], C/N[4s3p2d] to...

  • A comparative ab initio study of the Si2C4, Si3C3, and Si4C2 clusters. Froudakis, Georgios; Zdetsis, Aristides; Mühlhäuser, Max; Engels, Bernd; Peyerimhoff, Sigrid D. // Journal of Chemical Physics;10/15/1994, Vol. 101 Issue 8, p6790 

    Various structural possibilities for the Si2C4 and Si4C2 clusters are investigated by employing a basis set of triple-zeta plus polarization quality; electron correlation is generally accounted for by second-order Mo\ller–Plesset and, in certain instances, by higher-order perturbation...

  • Toward the observation of quartet states of the ozone radical cation: Insights from coupled cluster theory. Speakman, Lucas D.; Turney, Justin M.; Schaefer, Henry F. // Journal of Chemical Physics;6/7/2008, Vol. 128 Issue 21, p214302 

    Since the discovery of ozone depletion, the doublet electronic states of the ozone radical cation have received much attention in experimental and theoretical investigations, while the low-lying quartet states have not. In the present research, viable pathways to the quartet states from the...

  • A theoretical study of linear carbon cluster monoanions, C-n, and dianions, C2-n (n=2–10). Watts, John D.; Bartlett, Rodney J. // Journal of Chemical Physics;9/1/1992, Vol. 97 Issue 5, p3445 

    A large number of carbon cluster monoanions, C-n, have now been detected by negative ion photoelectron spectroscopy. In addition, evidence for carbon cluster dianions, C2-n, as small as C2-7 has been obtained mass spectrometrically. In this research we report results of theoretical calculations...

  • Small Al clusters. I. The effect of basis set and correlation on the geometry of small Al clusters. Bauschlicher, Charles W.; Pettersson, Lars G. M. // Journal of Chemical Physics;8/15/1987, Vol. 87 Issue 4, p2198 

    The effect of basis set and correlation on the bond length and atomization energy of Al2 and Al4 are studied. For Al13 the effect of basis set improvements is investigated only at the SCF level. A large valence basis set, such as a triple-zeta contraction of the Huzinaga (12s9p) primitive set,...

  • Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets. Hill, J. Grant; Peterson, Kirk A.; Knizia, Gerald; Werner, Hans-Joachim // Journal of Chemical Physics;11/21/2009, Vol. 131 Issue 19, p194105 

    Accurate extrapolation to the complete basis set (CBS) limit of valence correlation energies calculated with explicitly correlated MP2-F12 and CCSD(T)-F12b methods have been investigated using a Schwenke-style approach for molecules containing both first and second row atoms. Extrapolation...

  • Argon pair potential at basis set and excitation limits. Patkowski, Konrad; Szalewicz, Krzysztof // Journal of Chemical Physics;9/7/2010, Vol. 133 Issue 9, p094304 

    A new ab initio interaction potential for the electronic ground state of argon dimer has been developed. The potential is a sum of contributions corresponding to various levels of the coupled-cluster theory up to the full coupled-cluster method with single, double, triple, and quadruple...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics