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@ARTICLE{Cernusak:54976,
      author       = {Cernusak, I. and Dallos, M. and Lischka, H. and Müller, T.
                      and Uhlar, M.},
      title        = {{O}n the ground and some low-lying excited states of
                      {S}c{B}: {A} multiconfigurational study},
      journal      = {The journal of chemical physics},
      volume       = {126},
      issn         = {0021-9606},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {PreJuSER-54976},
      pages        = {214311},
      year         = {2007},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {The electronic structure of a series of low-lying excited
                      triplet and quintet states of scandium boride (ScB) was
                      examined using multireference configuration interaction
                      (including Davidson's correction for quadruple excitations)
                      and single-reference coupled cluster (CC) methods with
                      averaged natural orbital (ANO) basis sets. The CC approach
                      was used only for the lowest quintet state. The authors have
                      analyzed eight low-lying triplets 3Sigma-(2), 3Sigma+,
                      3Pi(3), and 3Delta(2) dissociating to Sc(2D)/B(2P) atoms and
                      eight low-lying quintet states 5Sigma-, 5Sigma+, 5Pi(2),
                      5Phi, and 5Delta(3) dissociating to Sc(4F)/B(2P) atoms. They
                      report the potential energy curves and spectroscopic
                      parameters of ScB obtained with the multireference
                      configuration interaction (MRCI) technique including all
                      singly and doubly excited configurations obtained with the
                      ANO-S basis set. For the two lowest states they obtained
                      also improved ANO-L spectroscopic constants, dipole and
                      quadrupole moments as well as scalar relativistic effects
                      based on the Douglas-Kroll-Hess Hamiltonian. They provide
                      the analysis of the bonding based on Mulliken populations
                      and occupation numbers. Since the two lowest states, 3Sigma-
                      and 5Sigma-, lie energetically very close, their principal
                      goal was to resolve the nature of the ground state of ScB.
                      Their nonrelativistic MRCI(Q) (including Davidson
                      correction) results indicate that the quintet is more stable
                      than the triplet by about 800 cm(-1). Inclusion of scalar
                      relativistic effects reduces this difference to about 240
                      cm(-1). The dissociation energies for 5Sigma- ScB range from
                      3.20 to 3.30 eV while those for the 3Sigma- range from 1.70
                      to 1.80 eV.},
      keywords     = {J (WoSType)},
      cin          = {ZAM},
      ddc          = {540},
      cid          = {I:(DE-Juel1)VDB62},
      pnm          = {Scientific Computing},
      pid          = {G:(DE-Juel1)FUEK411},
      shelfmark    = {Physics, Atomic, Molecular $\&$ Chemical},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:17567200},
      UT           = {WOS:000247106600021},
      doi          = {10.1063/1.2741522},
      url          = {https://juser.fz-juelich.de/record/54976},
}