Infrared Spectroscopy of H3O+

The ν1 Fundamental Band

Jian Tang, Takeshi Oka

Research output: Contribution to journalArticle

53 Citations (Scopus)

Abstract

The infrared spectrum of H3O+ in positive column discharges of H2/O2 gas mixtures has been studied by a difference frequency laser spectrometer. The ν1 fundamental band of H3O+ was identified in the region of the strong ν±3 ← 0± bands. Molecular constants were obtained by the least-squares fitting of the observed frequencies, and band origins of the ν+1 ← 0- and ν-1 ← 0+ subbands were determined to be 3389.656(2) and 3491.170(2) cm-1, respectively. During this study, assignment of the ν3 fundamental band was extended to higher J, K transitions, which do not fit to the calculated pattern well, but have definitely been assigned by using the ground state combination differences and relative intensities. Vibration-rotation interactions between the ν1 and ν3 states have been considered, which explained some large discrepancies between observed and calculated frequencies and led to the identification of forbidden transitions. Energy differences in the ground state between the ΔK = 3 rotational levels were obtained from the combination differences of the forbidden and allowed transitions, which led to an accurate determination of C and DK. Equilibrium structure of H3O+ has been derived to be re = 0.974(1) Å and αe = 113.6(1)°.

Original languageEnglish
Pages (from-to)120-130
Number of pages11
JournalJournal of Molecular Spectroscopy
Volume196
Issue number1
Publication statusPublished - Jul 1999
Externally publishedYes

Fingerprint

Ground state
Infrared spectroscopy
infrared spectroscopy
forbidden transitions
Electron transitions
Gas mixtures
Discharge (fluid mechanics)
Spectrometers
Infrared radiation
laser spectrometers
ground state
Lasers
gas mixtures
infrared spectra
vibration
interactions
energy

Keywords

  • HO
  • Infrared spectroscopy
  • Vibration-inversion-rotation

ASJC Scopus subject areas

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

Cite this

Infrared Spectroscopy of H3O+ : The ν1 Fundamental Band. / Tang, Jian; Oka, Takeshi.

In: Journal of Molecular Spectroscopy, Vol. 196, No. 1, 07.1999, p. 120-130.

Research output: Contribution to journalArticle

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AB - The infrared spectrum of H3O+ in positive column discharges of H2/O2 gas mixtures has been studied by a difference frequency laser spectrometer. The ν1 fundamental band of H3O+ was identified in the region of the strong ν±3 ← 0± bands. Molecular constants were obtained by the least-squares fitting of the observed frequencies, and band origins of the ν+1 ← 0- and ν-1 ← 0+ subbands were determined to be 3389.656(2) and 3491.170(2) cm-1, respectively. During this study, assignment of the ν3 fundamental band was extended to higher J, K transitions, which do not fit to the calculated pattern well, but have definitely been assigned by using the ground state combination differences and relative intensities. Vibration-rotation interactions between the ν1 and ν3 states have been considered, which explained some large discrepancies between observed and calculated frequencies and led to the identification of forbidden transitions. Energy differences in the ground state between the ΔK = 3 rotational levels were obtained from the combination differences of the forbidden and allowed transitions, which led to an accurate determination of C and DK. Equilibrium structure of H3O+ has been derived to be re = 0.974(1) Å and αe = 113.6(1)°.

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