In:
The Journal of Chemical Physics, AIP Publishing, Vol. 132, No. 24 ( 2010-06-28)
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 Σ5u− 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: Σ3u−, Δ5u, Π3g, Π1g, and Σ1u−. Our energy ordering of the Σ5u− and Σ3u− 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 Σ5u− state suggests high accuracy of our predictions.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
2010
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9
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