Microwave measurements and calculations of quadrupole coupling effects in CH3I and CD3I

S. H. Young, S. G. Kukolich

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10 Scopus citations

Abstract

The transitions J = 1 ← 0, K = 0; J = 2 ← 1, K = 0; and J = 2 ← 1, K = 1 of CH3I and CD3I were measured using a Stark-modulated microwave spectrometer. Iodine quadrupole coupling strengths were analyzed to determine variations with deuterium substitution on the methyl group and variations with centrifugal distortion. Quadrupole coupling strengths were described by the expression eQq0 + aJ(J + 1) + bK2 + cK4 J(J + 1). Explicit expressions are given for a, b, and c for a symmetric top in terms of molecular parameters. For CH3I eQq0 = -1934.11 ± 0.02 MHz and for CD3I eQq0 = -1928.95 ± 0.04 MHz. Rotational constants obtained are B(CH3I) = 7501.274 ± 0.002 MHz and B(CD3I) = 6040.298 ± 0.007 MHz. The observed fractional change in halogen quadrupole coupling of 0.0027 is related to previous results for methyl chloride and methyl bromide.

Original languageEnglish (US)
Pages (from-to)483-493
Number of pages11
JournalJournal of Molecular Spectroscopy
Volume114
Issue number2
DOIs
StatePublished - Dec 1985

ASJC Scopus subject areas

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

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