Millimeter-wave spectroscopy of the FeCO radical in the ν2 and ν3 vibrationally excited states

Keiichi Tanaka, Mitsuhiro Nakamura, Mitsuaki Shirasaka, Ai Sakamoto, Kensuke Harada, Takehiko Tanaka

Research output: Contribution to journalArticle

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Abstract

The pure rotational spectra of the FeCO radical in the ν2 (bending) and ν3 (Fe-C stretching) vibrational states of the ground X 3Σ - electronic state were observed in the millimeter-wave region. The equilibrium rotational and centrifugal distortion constants were determined to be Be = 4374.631 (58) MHz and De = 1.1666 (20) kHz together with the spin-spin coupling constant λe = 691.89 (37) GHz and spin-rotation coupling constant γe = - 1079.4 (55) MHz with use of the millimeter-wave results and the ν1 IR data. The equilibrium bond length for Fe-C was derived to be 1.725 Å assuming that for C-O to be 1.159 Å. Since the vibronic symmetry of the excited state of bending vibration is 3Π, the analysis of spectrum in the ν2 state required an effective spin-orbit interaction constant of A2 = 6.0219 (61) GHz together with three parity doubling constants of o2 = 36.168 (10) GHz, p2 = 85.18 (34) MHz, and q2 = 4.7024 (17) MHz. The effective spin-orbit interaction constant A2 is attributed to the vibronic mixing of the 3Π excited electronic states. The vibronic mixing also cause the parity doubling constants o2 and p2, but the main contribution to q2 is given by the vibrational l-type doubling.

Original languageEnglish
Article number014303
JournalJournal of Chemical Physics
Volume143
Issue number1
DOIs
Publication statusPublished - Jul 7 2015

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Electronic states
Excited states
Millimeter waves
millimeter waves
Orbits
Spectroscopy
Crystal symmetry
Bond length
spectroscopy
Stretching
excitation
spin-orbit interactions
parity
spin-spin coupling
bending vibration
rotational spectra
electronics
vibrational states
causes
symmetry

All Science Journal Classification (ASJC) codes

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

Cite this

Millimeter-wave spectroscopy of the FeCO radical in the ν2 and ν3 vibrationally excited states. / Tanaka, Keiichi; Nakamura, Mitsuhiro; Shirasaka, Mitsuaki; Sakamoto, Ai; Harada, Kensuke; Tanaka, Takehiko.

In: Journal of Chemical Physics, Vol. 143, No. 1, 014303, 07.07.2015.

Research output: Contribution to journalArticle

Tanaka, Keiichi ; Nakamura, Mitsuhiro ; Shirasaka, Mitsuaki ; Sakamoto, Ai ; Harada, Kensuke ; Tanaka, Takehiko. / Millimeter-wave spectroscopy of the FeCO radical in the ν2 and ν3 vibrationally excited states. In: Journal of Chemical Physics. 2015 ; Vol. 143, No. 1.
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