The pure rotational spectrum of CaNH2 and CaND2 (X̃2A1): Additional proof of planarity

M. A. Brewster, L. M. Ziurys

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7 Scopus citations

Abstract

The pure rotational spectrum of CaNH2 in its X̃2A1 ground electronic state has been recorded using millimeter/submillimeter direct absorption methods in the frequency range 320-537 GHz as well as that of CaND2. The species were created by Broida-oven techniques. Eleven rotational transitions were observed arising from the v=0 and v6=1 states of CaNH2, and eight transitions were recorded for the v3=1 and v4=1 levels. For CaND2, eight transitions (v=0) were also measured. For the majority of these transitions, Ka doublets corresponding to Ka=0-5 were observed and fine structure splittings were resolved in every component. These spectra were analyzed using an S-reduced Hamiltonian; rotational, centrifugal distortion, and spin-rotation parameters were determined for CaNH2, CaND2, and the three observed vibrationally excited states. An r0 structure has also been calculated. The data are consistent with calcium amide being a planar molecule with C2v symmetry and having predominately ionic bonding, as indicated by previous optical studies.

Original languageEnglish (US)
Pages (from-to)3141-3149
Number of pages9
JournalJournal of Chemical Physics
Volume113
Issue number8
StatePublished - Aug 22 2000

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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