TY - JOUR
T1 - On the ground and some low-lying excited states of ScB
T2 - A multiconfigurational study
AU - Černušák, Ivan
AU - Dallos, Michal
AU - Lischka, Hans
AU - Müller, Thomas
AU - Uhlár, Milan
N1 - Funding Information:
This work was supported by the Slovak Research and Development Agency under Contract No. APVV-20-018405, by the Ministry of Education of Slovakia Grant No. 1/3560/06, and by the Austrian Science Fund within the framework of the Special Research Program F16 (Advanced Light Sources). One of the authors (T.M.) acknowledges computer time provided by the John-von-Neumann Institute under Grant No. 2311. Two of the authors (H.L.) and (I.Č.) thank Professor A. Mavridis for fruitful discussions.
PY - 2007
Y1 - 2007
N2 - 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 -3 (2), +3, Π3 (3), and Δ3 (2) dissociating to Sc (D2) B (P2) atoms and eight low-lying quintet states -5, +5, Π5 (2), 5, and Δ5 (3) dissociating to Sc (F4) B (P2) 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, -3 and -5, 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 -5 ScB range from 3.20 to 3.30 eV while those for the -3 range from 1.70 to 1.80 eV.
AB - 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 -3 (2), +3, Π3 (3), and Δ3 (2) dissociating to Sc (D2) B (P2) atoms and eight low-lying quintet states -5, +5, Π5 (2), 5, and Δ5 (3) dissociating to Sc (F4) B (P2) 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, -3 and -5, 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 -5 ScB range from 3.20 to 3.30 eV while those for the -3 range from 1.70 to 1.80 eV.
UR - http://www.scopus.com/inward/record.url?scp=34250019963&partnerID=8YFLogxK
U2 - 10.1063/1.2741522
DO - 10.1063/1.2741522
M3 - Article
AN - SCOPUS:34250019963
SN - 0021-9606
VL - 126
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 21
M1 - 214311
ER -