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

Irene Shim, K. A. Gingerich

    Research output: Contribution to journalJournal articleResearchpeer-review

    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

    Cite this

    @article{ac125e3f87784c2ba7a1b2cbc048bd7a,
    title = "All Electron ab initio Investigations of the Three Lowest Lying Electronic States of the RuC Molecule",
    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.",
    author = "Irene Shim and Gingerich, {K. A.}",
    year = "2000",
    doi = "10.1016/S0009-2614(99)01405-0",
    language = "English",
    volume = "317",
    pages = "338--345",
    journal = "Chemical Physics Letters",
    issn = "0009-2614",
    publisher = "Elsevier",
    number = "3-5",

    }

    All Electron ab initio Investigations of the Three Lowest Lying Electronic States of the RuC Molecule. / Shim, Irene; Gingerich, K. A.

    In: Chemical Physics Letters, Vol. 317, No. 3-5, 2000, p. 338-345.

    Research output: Contribution to journalJournal articleResearchpeer-review

    TY - JOUR

    T1 - All Electron ab initio Investigations of the Three Lowest Lying Electronic States of the RuC Molecule

    AU - Shim, Irene

    AU - Gingerich, K. A.

    PY - 2000

    Y1 - 2000

    N2 - 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.

    AB - 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.

    U2 - 10.1016/S0009-2614(99)01405-0

    DO - 10.1016/S0009-2614(99)01405-0

    M3 - Journal article

    VL - 317

    SP - 338

    EP - 345

    JO - Chemical Physics Letters

    JF - Chemical Physics Letters

    SN - 0009-2614

    IS - 3-5

    ER -