Ground and lowest-lying electronic states of CoN. A multiconfigurational study.
The lowest-lying X1Sigma+, a3Phi, b3II, c5Delta, A1Phi, and B1II electronic states of CoN have been investigated at the ab initio MRCI and MS-CASPT2 levels, with extended atomic basis sets and inclusion of scalar relativistic effects. Among the singlet states, the A1Phi and B1II states have been described for the first time. Potential energy curves, excitation energies, spectroscopic constants, and bonding character for all states are reported. Comparison with other early transition-metal nitrides (ScN, TiN, VN, and CrN), isoelectronic (NiC) and isovalent (RhN and IrN) species has been made, besides analyzing the B1II <=> X1+ electronic transition in terms of Franck-Condon factors, Einstein coefficients, and radiative lifetimes. At both levels of theory, the following energetic order has been obtained: X1Sigma+, a3Phi, b3II, c5Delta, A1Phi, and B1II, with good agreement with experimental results. In contrast, previous DFT and MRCI calculations predicted the ground state to be the 5Delta state.
Gobbo
João Paulo
JP
Instituto de Química, Universidade de São Paulo, Av. Prof. Lineu Prestes 748, 05508-900 São Paulo, SP, Brazil.
Borin
Antonio Carlos
AC
D003035:Cobalt / Q000737:chemistry* / Q000378:metabolism; D004583:Electrons; D009584:Nitrogen / Q000737:chemistry* / Q000378:metabolism; D011789:Quantum Theory
D003035:Cobalt; D009584:Nitrogen