• B.A. Voronin
  • J. Tennyson
  • S.N. Yurchenko
  • T.Y. Chesnokova
  • A.V. Chentsov
  • A.D. Bykov
  • M.V. Makarova
  • S.S. Voronina
  • F.C. Cruz
A room temperature line list for the H2 15O radioactive isotopologue of the water molecule is computed using the variational nuclear-motion DVR3D program suite and an empirical high-precision potential energy function. The line list consists of rotation-vibrational energies and Einstein-A coefficients, covering a wide spectral range from 0 to 25000 cm−1 and the total angular momenta J up to 30. Estimates of air-broadening coefficients are provided. Experimentally derived energies of H2 16O, H2 17O and H2 18O from the literature are used to provide improved energies for important states with uncertainty estimates for the H2 15O. A number of the wmost promising spectroscopic ranges for the detection of H2 15O are proposed. The calculated absorption spectrum should be useful for the study gaseous radioactive water at IR region, determining concentration, etc. © 2024 The Author(s)
Язык оригиналаАнглийский
ЖурналSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Том311
DOI
СостояниеОпубликовано - 1 апр 2024

ID: 117802913