Journal article
All-electron ab initio investigations of the electronic states of the NiC molecule
The low-lying electronic states of NiC are investigated by all-electron ab initio multi-configuration self-consistent-field (CASSCF) calculations including relativistic corrections. The electronic structure of NiC is interpreted as perturbed antiferromagnetic couplings of the localized angular momenta of F-4(g) Ni+ and S-4(u) C-.
The predicted ground state, (1)Sigma(+), is well separated from the dense manifold of excited states by an energy gap of 6465 cm(-1). Multi-reference configuration-interaction (MRCI) calculations result in r(e) = 1.621 Angstrom and omega(e) = 874 cm(-1) agreeing well with new experimental data by Brugh and Morse.
D-e is determined as 2.76 eV, and D-0 as 2.70 eV. (C) 1999 Elsevier Science B.V. All rights reserved.
Language: | English |
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Year: | 1999 |
Pages: | 87-95 |
ISSN: | 18734448 and 00092614 |
Types: | Journal article |
DOI: | 10.1016/S0009-2614(99)00180-3 |
ORCIDs: | Shim, Irene |