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@ARTICLE{Holka:10454,
      author       = {Holka, F. and Szalay, P.G. and Müller, T. and Tyuterev,
                      V.G.},
      title        = {{T}oward an {I}mproved {G}round {S}tate {P}otential
                      {E}nergy {S}urface of {O}zone},
      journal      = {The journal of physical chemistry / A},
      volume       = {114},
      issn         = {1089-5639},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {PreJuSER-10454},
      pages        = {9927 - 9935},
      year         = {2010},
      note         = {We acknowledge the support from ANR "IDEO" and LEFE-CHAT
                      CNRS grants, from Balaton French-Hungarian PHC exchange
                      program and its Hungarian counterpart TeT, from IDRIS
                      computer centre of CNRS France and of the computer centre
                      Reims-Champagne-Ardenne. F. H. thanks the CNRS for the
                      postdoc support at University of Reims and for the
                      opportunity to work on this project. P. S. acknowledges
                      support by OTKA (grant number F72423). The support of VEGA
                      1/0648/10 is also acknowledged.},
      abstract     = {A systematic study of the ozone potential energy surface
                      was performed by means of high level ab initio techniques.
                      The methods include icMR-CISD and icMR-AQCC with all
                      electrons correlated using a full valence CAS reference
                      space and basis sets up to sextuple-ζ quality along with
                      extrapolation to the complete basis set limit. We computed a
                      dense 3D grid as well as 1D cuts along stretching and
                      bending coordinates around the open (C(2v)) equilibrium
                      structure as well as along the minimum energy path to
                      dissociation including the transition state and the van der
                      Waals minimum region. The detailed analysis of our results
                      confirms earlier calculations by the Schinke group and
                      assures that these are not biased by deficiencies of the
                      basis set, lack of relativistic corrections, or core
                      correlation effects. Finally, we discuss possible sources of
                      error that may explain the remaining discrepancies compared
                      to experimental findings.},
      keywords     = {J (WoSType)},
      cin          = {JSC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {Scientific Computing (FUEK411) / 411 - Computational
                      Science and Mathematical Methods (POF2-411)},
      pid          = {G:(DE-Juel1)FUEK411 / G:(DE-HGF)POF2-411},
      shelfmark    = {Chemistry, Physical / Physics, Atomic, Molecular $\&$
                      Chemical},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:20825243},
      UT           = {WOS:000281567500041},
      doi          = {10.1021/jp104182q},
      url          = {https://juser.fz-juelich.de/record/10454},
}