High-resolution infrared study of the ν1 and ν3 bands, and the equilibrium structure of AsD3

O. N. Ulenikov, E. S. Bekhtereva, Yu B. Yuhnik, H. Bürger

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

The infrared spectrum of the AsD3 molecule has been measured in the region of the stretching fundamental bands on a Fourier transform spectrometer with a resolution of 0.0027 cm-1 and analyzed for the first time. More than 3300 normally allowed and in addition more than 900 forbidden, but perturbation-allowed transitions with Jmax upper=28 have been assigned to the bands ν1 and ν3. An effective Hamiltonian was used which takes into account the resonance interactions between the states (1000) and (0010). A set of 50 (26 diagonal and 24 resonance) refined spectroscopic parameters was obtained from the fit which reproduces the 1229 initial 'experimental' upper state ro-vibrational energies with an rms deviation of 0.00024 cm-1. The transition moment ratio |μ13| was determined to be 1.2±0.05, and the intensity perturbation μ1 ξ13 y μ3 found to be negative. The equilibrium values of the bond length rAs-D e=1.51130(11) A and interbond angle αD-As-D e=92.0775(40)̊ were determined from the values of the rotational parameters of the ground state and the four fundamental bands.

Original languageEnglish
Pages (from-to)115-123
Number of pages9
JournalJournal of Molecular Structure
Volume780-781
Issue numberSPEC. ISS.
DOIs
Publication statusPublished - 3 Jan 2006

Keywords

  • AsD3 molecule
  • Equilibrium structure
  • Spectroscopic parameters
  • Stretching fundamentals
  • Vibration-rotation spectra

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Materials Science (miscellaneous)

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