Rotational analysis of the Ã2A1-X˜2A1 band system of yttrium dicarbide, YC2

Timothy Steimle, Robert R. Bousquet, Kei Ichi C Namiki, Anthony J. Merer

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

The 000-000 and 301 bands of the 775-nm electronic transition of YC22A1←X̃2A 1) have been studied at high resolution, using the laser-induced fluorescence from a supersonic jet expansion. Three types of experiment have been carried out. First, the complete rotational and hyperfine structures of the two bands were recorded. To measure the small asymmetry splittings in the K = 2 levels of the X̃2A1 state, portions of the b-type 301 band were then recorded in the presence of a weak static electric field. Finally, a number of pure rotational transitions between the K = 0 levels of the ground state were recorded by pump/probe microwave optical double resonance. A few small rotational perturbations occur in the upper electronic state but, omitting the perturbed lines, the combined data sets could be modeled using an effective Hamiltonian operator appropriate for the rotation, electron spin, and hyperfine structure of a rigid asymmetric top molecule. The molecule is confirmed as being "T-shaped," where the Y atom is bonded to the side of a C2 group; the rotational constants determined are for the Ã2A1, 31 level, A = 1.76128, B = 0.189949, C = 0.170056 cm-1, and for the X̃2A1, ν = 0 level, A = 1.742731, B = 0.201947, C = 0.181285 cm-1. Allowing for electron orbital corrections to the rotational constants, the geometrical structures are found to be Ã2A1 state, r (Y-C) = 2.2795 Å, r (C-C) = 1.2630 Å, ∠C-Y-C = 32.17°; X̃2A1 state, r (Y-C) = 2.1946 Å, r (C-C) = 1.2697 Å, ∠C-Y-C = 33.63°. A molecular orbital diagram is given for the states of YC2 and the interpretation of the electron spin and hyperfine parameters is discussed.

Original languageEnglish (US)
Pages (from-to)10-28
Number of pages19
JournalJournal of molecular spectroscopy
Volume215
Issue number1
DOIs
StatePublished - 2002

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Spectroscopy
  • Physical and Theoretical Chemistry

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