TY - JOUR

T1 - The infrared absorption spectrum of radioactive water isotopologue H2 15O

AU - Voronin, B.A.

AU - Tennyson, J.

AU - Yurchenko, S.N.

AU - Chesnokova, T.Y.

AU - Chentsov, A.V.

AU - Bykov, A.D.

AU - Makarova, M.V.

AU - Voronina, S.S.

AU - Cruz, F.C.

N1 - Export Date: 21 March 2024 CODEN: SAMCA Адрес для корреспонденции: Tennyson, J.; Department of Physics and Astronomy, Gower Street, United Kingdom; эл. почта: j.tennyson@ucl.ac.uk Химические вещества/CAS: oxygen 15, 13982-43-9; water, 7732-18-5 Сведения о финансировании: Natural Environment Research Council, NERC, NE/F01967X/1 Сведения о финансировании: Fundação de Amparo à Pesquisa do Estado de São Paulo, FAPESP, 2022/08772-1 Текст о финансировании 1: The work was partially supported by the MSHE RF (V.E. Zuev IAO SB RAS) and NERC, UK grant NE/F01967X/1 . Boris Voronin is grateful for the financial support of the grant - FAPESP, Brazil ( 2022/08772-1 ).

PY - 2024/4/1

Y1 - 2024/4/1

N2 - 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)

AB - 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)

KW - Absorption lines

KW - Energy levels

KW - H2 15O

KW - Line shape parameters

KW - VoTe-15

KW - Water vapor

KW - Absorption spectroscopy

KW - Fourier transform infrared spectroscopy

KW - Infrared absorption

KW - Molecules

KW - Potential energy

KW - Radioactivity

KW - Uncertainty analysis

KW - Water absorption

KW - Energy

KW - Infra-red absorption spectra

KW - Isotopologues

KW - Line lists

KW - Radioactive water

KW - Vote-15

KW - Water vapour

KW - Light absorption

KW - oxygen 15

KW - water

KW - absorption

KW - absorption spectroscopy

KW - article

KW - controlled study

KW - energy

KW - infrared radiation

KW - room temperature

KW - rotation

KW - water vapor

KW - H215O

UR - https://www.mendeley.com/catalogue/7bddc6d2-1548-3a21-9e5b-e5ca36415d1c/

U2 - 10.1016/j.saa.2024.124007

DO - 10.1016/j.saa.2024.124007

M3 - статья

VL - 311

JO - SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

JF - SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

SN - 1386-1425

ER -