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

4 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

Fingerprint

Fourier Analysis
Infrared radiation
Hamiltonians
high resolution
Bond length
Ground state
Stretching
Spectrometers
perturbation
Fourier transforms
vibrational states
Molecules
infrared spectra
spectrometers
moments
deviation
ground state
molecules
interactions
energy

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)

Cite this

High-resolution infrared study of the ν1 and ν3 bands, and the equilibrium structure of AsD3 . / Ulenikov, O. N.; Bekhtereva, E. S.; Yuhnik, Yu B.; Bürger, H.

In: Journal of Molecular Structure, Vol. 780-781, No. SPEC. ISS., 03.01.2006, p. 115-123.

Research output: Contribution to journalArticle

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