All Electron ab initio Investigations of the Three Lowest Lying Electronic States of the RuC Molecule

Irene Shim, K. A. Gingerich

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    Abstract

    The three lowest-lying electronic states of RuC, (1)Sigma(+), (3)Delta, and (1)Delta, have been investigated by performing all-electron ab initio multi-configuration self-consistent-field (CASSCF) and multi-reference configuration interaction (MRCI) calculations including relativistic corrections. The electronic ground state is derived as (1)Sigma(+) with the spectroscopic constants r(e) = 1.616 Angstrom and omega(e) = 1085 cm(-1). The lowest-lying excited state, (3)Delta, has r(e) = 1.632 Angstrom, omega(e) = 1063 cm(-1), and T-e = 912 cm(-1). These results are consistent with recent spectroscopic values. The chemical bonds in all three lowest-lying states are triple bonds composed of one sigma and two pi bonds. (C) 2000 Elsevier Science B.V. All rights reserved.
    Original languageEnglish
    JournalChemical Physics Letters
    Volume317
    Issue number3-5
    Pages (from-to)338-345
    ISSN0009-2614
    DOIs
    Publication statusPublished - 2000

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