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Elsevier, Chemical Physics Letters, 1-2(383), p. 53-58

DOI: 10.1016/j.cplett.2003.11.002

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The lowest singlet and triplet electronic states of NiC revised

Journal article published in 2004 by Antonio Carlos Borin ORCID, Luiz Guilherme M. de Macedo
This paper is available in a repository.
This paper is available in a repository.

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Abstract

A multireference configuration interaction (MRCI) approach, based on complete-active-space self-consistent-field (CASSCF) wave functions, with extended basis sets such as Watchers’ (14s11p6d3f)/[8s6p4d1f] for nickel and correlation-consistent polarized-valence triple-zeta (cc-pVTZ) for carbon, were employed to revise the lowest-lying singlet and triplet electronic states of NiC. The energetic ordering (Te values in parenthesis) of the electronic states, X1Σ+, a3Π (7882 cm−1), A1Π (9427 cm−1), B1Φ (10156 cm−1), b3Φ (10689 cm−1), C3Σ+ (10835 cm−1), C1Δ (14352 cm−1), and d3Δ (14363 cm−1), was found to be in variance with that obtained previously at the CASSCF level, re-emphasizing the need of including nondynamical and dynamic correlations effects into the wave function of systems containing transition metals.