TITLE

Large-scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene

AUTHOR(S)
Christiansen, Ove; Koch, Henrik; Halkier, Asger; Jo\rgensen, Poul; Helgaker, Trygve; Sánchez de Merás, Alfredo
PUB. DATE
October 1996
SOURCE
Journal of Chemical Physics;10/22/1996, Vol. 105 Issue 16, p6921
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Algorithms for calculating singlet excitation energies in the coupled cluster singles and doubles (CCSD) model are discussed and an implementation of an atomic-integral direct algorithm is presented. Each excitation energy is calculated at a cost comparable to that of the CCSD ground-state energy. Singlet excitation energies are calculated for benzene using up to 432 basis functions. Basis-set effects of the order of 0.2 eV are observed when the basis is increased from augmented polarized valence double-zeta (aug-cc-pVDZ) to augmented polarized valence triple-zeta (aug-cc-pVTZ) quality. The correlation problem is examined by performing calculations in the hierarchy of coupled cluster models CCS, CC2, CCSD, and CC3, as well as by using the CCSDR(3) perturbative triples corrections. The effect of triple excitations are less than 0.2 eV for all excitations except for the 2 1E2g state. The calculated excitation energies are compared with experiment and other theoretical results. © 1996 American Institute of Physics.
ACCESSION #
7640061

 

Related Articles

  • Size-dependence of the electronic spectra of benzene.(N[sub 2])[sub n] clusters. Adams, John E. // Journal of Chemical Physics;10/15/1998, Vol. 109 Issue 15, p6296 

    Examines the electronic spectral properties of benzene clusters. Comparison between benzene-dinitrogen and benzene-argon clusters; Orientational dependence of dinitrogen on benzene molecule; Structure of dinitrogen molecules.

  • Photofragmentation of mass-selected (C6H6)+n clusters: Measurement of monomer–cluster binding energy for n=7–15. Beck, S. M.; Hecht, J. H. // Journal of Chemical Physics;2/1/1992, Vol. 96 Issue 3, p1975 

    Benzene cluster cations up to 15 molecular units in size, produced in the throat of a supersonic nozzle by laser-induced plasma formation, are studied by mass-selected photofragmentation spectroscopy. All of the clusters exhibit a strong, broad absorption which extends at least from 690 to 1064...

  • Cluster Algorithms: Beyond Suppression of Critical Slowing Down. Luijten, Erik; Jiwen Liu, Erik // AIP Conference Proceedings;2003, Vol. 690 Issue 1, p225 

    The cluster algorithm pioneered by Swendsen and Wang is widely acclaimed for its ability to suppress dynamic slowing down near a critical point. However, the cluster approach permits the formulation of Monte Carlo algorithms that yield important additional efficiency gains. For systems with...

  • Higher excitations in coupled-cluster theory. Ka´llay, Miha´ly; Surja´n, Pe´ter R. // Journal of Chemical Physics;8/15/2001, Vol. 115 Issue 7, p2945 

    The viability of treating higher excitations in coupled-cluster theory is discussed. An algorithm is presented for solving coupled-cluster (CC) equations which can handle any excitation. Our method combines the formalism of diagrammatic many-body perturbation theory and string-based...

  • Evaporation and isomerization dynamics leading to the free-jet formation of isotopically labeled.... Easter, David C.; Mellott, James // Journal of Chemical Physics;11/15/1998, Vol. 109 Issue 19, p8365 

    Examines a spectroscopic observation of evaporization and isomerization kinetics resulting to the free jet formation of isotopically labeled benzene clusters. Related studies on benzene cluster spectroscopy; Deconvolution of benze spectra; Description of subsequent evaporization and...

  • Multiphoton mass spectrometry of clusters: Dissociation pathways and energetics of heterogeneous van der Waals cluster ions. Krause, H.; Ernstberger, B.; BelBruno, J. J.; Neusser, H. J. // Journal of Chemical Physics;9/1/1991, Vol. 95 Issue 5, p3302 

    In this work the metastable decay of heterogeneous benzene/toluene, benzene/cyclohexane, and benzene/para-difluorobenzene van der Waals cluster ions [(MiNk)+ with n=i+k<12] is investigated. Two-photon ionization leads to an internal energy of less than 1.5 eV. On the 100 μs time scale of the...

  • Collision-induced Coulomb explosion in mass-selected triply charged benzene clusters. Gotts, N. G.; Stace, A. J. // Journal of Chemical Physics;10/15/1991, Vol. 95 Issue 8, p6175 

    Presents a study which examined collision-induced Coulomb explosion in mass-selected triply charged benzene clusters. Method of the study; Results and discussion; Conclusion.

  • Benzene adsorption on Cu(111): Formation of a stable bilayer. Xi, Ming; Yang, Michael X.; Jo, Sam K.; Bent, Brian E.; Stevens, Paul // Journal of Chemical Physics;11/15/1994, Vol. 101 Issue 10, p9122 

    The structure of benzene deposited on a Cu(111) surface has been investigated by a combination of temperature-programmed desorption (TPD), high-resolution electron energy loss spectroscopy (HREELS), and near-edge x-ray absorption fine structure (NEXAFS) measurements. The results indicate that...

  • Trapping of V(benzene)2 sandwich clusters in a n-alkanethiol self-assembled monolayer matrix. Nagaoka, S.; Okada, E.; Doi, S.; Mitsui, M.; Nakajima, A. // European Physical Journal D -- Atoms, Molecules, Clusters & Opti;Jul2005, Vol. 34 Issue 1-3, p239 

    V(benzene)2 sandwich cluster cations produced in the gas phase were size-selectively deposited onto a self-assembled monolayer of n-hexadecanethiols (HDT-SAM) chemisorbed on a Au(111) surface as well as onto a bare Au(111) surface. The thermal chemistry of the neutralized clusters on each...

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