The lowest singlet and triplet electronic states of NiC revised
作者： Antonio Carlos Borin , Luiz Guilherme M de Macedo
DOI: 10.1016/J.CPLETT.2003.11.002
关键词: Transition metal 、 Nickel 、 Singlet state 、 Atomic physics 、 Multireference configuration interaction 、 Wave function 、 Chemistry 、 Electronic states
摘要: 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’ (14s 11p 6d 3f)/[8s 6p 4d 1f] for nickel and correlation-consistent polarized-valence triple-zeta (cc-pVTZ) carbon, were employed to revise the lowest-lying singlet triplet electronic states of NiC. The energetic ordering ( T e values in parenthesis) states, X 1 Σ + , a 3 Π (7882 cm −1 ), (9427 B Φ (10 156 b (10 689 C (10 835 Δ (14 352 d (14 363 was found be variance that obtained previously at CASSCF level, re-emphasizing need including nondynamical dynamic correlations effects into function systems containing transition metals.
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