The pure rotational spectrum of ZnS (X1Σ+)

L. N. Zack, Lucy M Ziurys

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

The pure rotational spectrum of ZnS (X1Σ+) has been measured using direct-absorption millimeter/sub-millimeter techniques in the frequency range 372-471 GHz. This study is the first spectroscopic investigation of this molecule. Spectra originating in four zinc isotopologues (64ZnS, 66ZnS, 68ZnS, and 67ZnS) were recorded in natural abundance in the ground vibrational state, and data from the v = 1 state were also measured for the two most abundant zinc species. Spectroscopic constants have been subsequently determined, and equilibrium parameters have been estimated. The equilibrium bond length was calculated to be re ∼ 2.0464 Å, which agrees well with theoretical predictions. In contrast, the dissociation energy of DE ∼ 3.12 eV calculated for ZnS, assuming a Morse potential, was significantly higher than past experimental and theoretical estimates, suggesting diabatic interaction with other potentials that lower the effective dissociation energy. Although ZnS is isovalent with ZnO, there appear to be subtle differences in bonding between the two species, as suggested by their respective force constants and bond length trends in the 3d series.

Original languageEnglish (US)
Pages (from-to)213-216
Number of pages4
JournalJournal of Molecular Spectroscopy
Volume257
Issue number2
DOIs
StatePublished - Oct 2009

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rotational spectra
Bond length
Zinc
zinc
Morse potential
dissociation
vibrational states
frequency ranges
trends
Molecules
energy
estimates
predictions
molecules
interactions

Keywords

  • Equilibrium parameters
  • Rotational spectroscopy
  • Zinc sulfide (ZnS)

ASJC Scopus subject areas

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

Cite this

The pure rotational spectrum of ZnS (X1Σ+). / Zack, L. N.; Ziurys, Lucy M.

In: Journal of Molecular Spectroscopy, Vol. 257, No. 2, 10.2009, p. 213-216.

Research output: Contribution to journalArticle

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abstract = "The pure rotational spectrum of ZnS (X1Σ+) has been measured using direct-absorption millimeter/sub-millimeter techniques in the frequency range 372-471 GHz. This study is the first spectroscopic investigation of this molecule. Spectra originating in four zinc isotopologues (64ZnS, 66ZnS, 68ZnS, and 67ZnS) were recorded in natural abundance in the ground vibrational state, and data from the v = 1 state were also measured for the two most abundant zinc species. Spectroscopic constants have been subsequently determined, and equilibrium parameters have been estimated. The equilibrium bond length was calculated to be re ∼ 2.0464 {\AA}, which agrees well with theoretical predictions. In contrast, the dissociation energy of DE ∼ 3.12 eV calculated for ZnS, assuming a Morse potential, was significantly higher than past experimental and theoretical estimates, suggesting diabatic interaction with other potentials that lower the effective dissociation energy. Although ZnS is isovalent with ZnO, there appear to be subtle differences in bonding between the two species, as suggested by their respective force constants and bond length trends in the 3d series.",
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AB - The pure rotational spectrum of ZnS (X1Σ+) has been measured using direct-absorption millimeter/sub-millimeter techniques in the frequency range 372-471 GHz. This study is the first spectroscopic investigation of this molecule. Spectra originating in four zinc isotopologues (64ZnS, 66ZnS, 68ZnS, and 67ZnS) were recorded in natural abundance in the ground vibrational state, and data from the v = 1 state were also measured for the two most abundant zinc species. Spectroscopic constants have been subsequently determined, and equilibrium parameters have been estimated. The equilibrium bond length was calculated to be re ∼ 2.0464 Å, which agrees well with theoretical predictions. In contrast, the dissociation energy of DE ∼ 3.12 eV calculated for ZnS, assuming a Morse potential, was significantly higher than past experimental and theoretical estimates, suggesting diabatic interaction with other potentials that lower the effective dissociation energy. Although ZnS is isovalent with ZnO, there appear to be subtle differences in bonding between the two species, as suggested by their respective force constants and bond length trends in the 3d series.

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