All-electron ab initio investigations of the electronic states of the NiC molecule

Irene Shim, Karl. A. Gingerich

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    Abstract

    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.
    Original languageEnglish
    JournalChemical Physics Letters
    Volume303
    Issue number1-2
    Pages (from-to)87-95
    ISSN0009-2614
    DOIs
    Publication statusPublished - 1999

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