Calculations and measurements of the deuterium tunneling frequency in the propiolic acid-formic acid dimer and description of a newly constructed Fourier transform microwave spectrometer

Ming Sun, Yimin Wang, Spencer J. Carey, Erik G. Mitchell, Joel Bowman, Stephen G. Kukolich

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

The concerted proton tunneling frequency for the propiolic acid-formic acid dimer was calculated using a relaxed ab initio double-well potential in the imaginary-frequency mode of the saddle point, and new measurements were made for the deuterated propiolic acid-formic acid (ProOD-FAOD) isotopologue. It is important to have consistent calculated tunneling frequency values between normal and deuterated isotopologues since parameters can be readily adjusted to get good agreement with one isotopologue. High-resolution rotational spectra of deuterated (ProOD-FAOD) dimer were measured using a newly constructed Fourier Transform microwave spectrometer. The new spectrometer has mirror size: 30 cm in diameter with a radius of curvature of 59 cm and is equipped with multiple-FID data collection (5-10 FID's for each gas pulse). For the deuterated (ProOD-FAOD) isotopologue, 45 rotational lines (a type: 34; b type: 11) were measured in the lowest tunneling states range between 6.5 GHz and 15.5 GHz. With the new high-resolution measurements of the tunneling doublets (b-dipole transitions), the double potential well responsible for the deuterium tunneling was depicted much more precisely. The two tunneling states are separated by 3.48 MHz. The rotational constants obtained in this work are quite helpful for further structure analysis as well.

Original languageEnglish (US)
Article number084316
JournalJournal of Chemical Physics
Volume139
Issue number8
DOIs
StatePublished - Aug 28 2013

ASJC Scopus subject areas

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

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