A systematic investigation of low-lying states of Sc2 using multireference perturbation theory (NEVPT2 and NEVPT3) indicates that the ground state of this system is 5Σu− with re = 2.611 Å, ωe = 241.8 cm−1, and De = 1.78 eV. This state is closely followed by other low-lying states of Sc2: 3Σu−, 5Δu, 3Πg, 1Πg, and 1Σu−. Our energy ordering of the 5Σu− and 3Σu− states confirms the recent MRCI results of Kalemos et al. [J. Chem. Phys. 132, 024309 (2010)] and is at variance with the earlier diffusion Monte Carlo predictions of Matxain et al. [J. Chem. Phys. 128, 194315 (2008)] . An excellent agreement between the second- and third-order NEVPT results and between the computed and experimental values of ωe (241.8 versus 238.9 cm−1) for the 5Σu− state suggests high accuracy of our predictions.
The low-lying states of the scandium dimer
CIMIRAGLIA, Renzo
2010
Abstract
A systematic investigation of low-lying states of Sc2 using multireference perturbation theory (NEVPT2 and NEVPT3) indicates that the ground state of this system is 5Σu− with re = 2.611 Å, ωe = 241.8 cm−1, and De = 1.78 eV. This state is closely followed by other low-lying states of Sc2: 3Σu−, 5Δu, 3Πg, 1Πg, and 1Σu−. Our energy ordering of the 5Σu− and 3Σu− states confirms the recent MRCI results of Kalemos et al. [J. Chem. Phys. 132, 024309 (2010)] and is at variance with the earlier diffusion Monte Carlo predictions of Matxain et al. [J. Chem. Phys. 128, 194315 (2008)] . An excellent agreement between the second- and third-order NEVPT results and between the computed and experimental values of ωe (241.8 versus 238.9 cm−1) for the 5Σu− state suggests high accuracy of our predictions.I documenti in SFERA sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
