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000054976 084__ $$2WoS$$aPhysics, Atomic, Molecular & Chemical
000054976 1001_ $$0P:(DE-HGF)0$$aCernusak, I.$$b0
000054976 245__ $$aOn the ground and some low-lying excited states of ScB: A multiconfigurational study
000054976 260__ $$aMelville, NY$$bAmerican Institute of Physics$$c2007
000054976 300__ $$a214311
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000054976 440_0 $$03145$$aJournal of Chemical Physics$$v126$$x0021-9606
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000054976 520__ $$aThe electronic structure of a series of low-lying excited triplet and quintet states of scandium boride (ScB) was examined using multireference configuration interaction (including Davidson's correction for quadruple excitations) and single-reference coupled cluster (CC) methods with averaged natural orbital (ANO) basis sets. The CC approach was used only for the lowest quintet state. The authors have analyzed eight low-lying triplets 3Sigma-(2), 3Sigma+, 3Pi(3), and 3Delta(2) dissociating to Sc(2D)/B(2P) atoms and eight low-lying quintet states 5Sigma-, 5Sigma+, 5Pi(2), 5Phi, and 5Delta(3) dissociating to Sc(4F)/B(2P) atoms. They report the potential energy curves and spectroscopic parameters of ScB obtained with the multireference configuration interaction (MRCI) technique including all singly and doubly excited configurations obtained with the ANO-S basis set. For the two lowest states they obtained also improved ANO-L spectroscopic constants, dipole and quadrupole moments as well as scalar relativistic effects based on the Douglas-Kroll-Hess Hamiltonian. They provide the analysis of the bonding based on Mulliken populations and occupation numbers. Since the two lowest states, 3Sigma- and 5Sigma-, lie energetically very close, their principal goal was to resolve the nature of the ground state of ScB. Their nonrelativistic MRCI(Q) (including Davidson correction) results indicate that the quintet is more stable than the triplet by about 800 cm(-1). Inclusion of scalar relativistic effects reduces this difference to about 240 cm(-1). The dissociation energies for 5Sigma- ScB range from 3.20 to 3.30 eV while those for the 3Sigma- range from 1.70 to 1.80 eV.
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000054976 7001_ $$0P:(DE-HGF)0$$aDallos, M.$$b1
000054976 7001_ $$0P:(DE-HGF)0$$aLischka, H.$$b2
000054976 7001_ $$0P:(DE-Juel1)132204 $$aMüller, T.$$b3$$uFZJ
000054976 7001_ $$0P:(DE-HGF)0$$aUhlar, M.$$b4
000054976 773__ $$0PERI:(DE-600)1473050-9$$a10.1063/1.2741522$$gVol. 126, p. 214311$$p214311$$q126<214311$$tThe @journal of chemical physics$$v126$$x0021-9606$$y2007
000054976 8567_ $$uhttp://dx.doi.org/10.1063/1.2741522
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000054976 9201_ $$0I:(DE-Juel1)VDB62$$d31.12.2007$$gZAM$$kZAM$$lZentralinstitut für Angewandte Mathematik$$x0
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