The infrared absorption spectrum of radioactive water isotopologue H215O

Boris A Voronin; Jonathan Tennyson; Sergey N Yurchenko; Tatyana Yu Chesnokova; Aleksei V Chentsov; Aleksandr D Bykov; Maria V Makarova; Svetlana S Voronina; Flávio C Cruz

doi:10.1016/j.saa.2024.124007

The infrared absorption spectrum of radioactive water isotopologue H₂¹⁵O

Spectrochim Acta A Mol Biomol Spectrosc. 2024 Apr 15:311:124007. doi: 10.1016/j.saa.2024.124007. Epub 2024 Feb 7.

Authors

Boris A Voronin¹, Jonathan Tennyson², Sergey N Yurchenko³, Tatyana Yu Chesnokova⁴, Aleksei V Chentsov⁴, Aleksandr D Bykov⁴, Maria V Makarova⁵, Svetlana S Voronina⁴, Flávio C Cruz⁶

Affiliations

¹ Instituto de Fisica Gleb Wataghin, Universidade Estadual de Campinas, Campinas, SP, 13083-859, Brazil; V.E. Zuev Institute of Atmospheric Optics SB RAS, sq. Ak. Zuev 1, 643021 Tomsk, Russia.
² Department of Physics and Astronomy, University College London, Gower Street, London, WC1E 6BT, UK. Electronic address: j.tennyson@ucl.ac.uk.
³ Department of Physics and Astronomy, University College London, Gower Street, London, WC1E 6BT, UK.
⁴ V.E. Zuev Institute of Atmospheric Optics SB RAS, sq. Ak. Zuev 1, 643021 Tomsk, Russia.
⁵ Faculty of Physics, St. Petersburg State University, 198504 St. Petersburg, Russia.
⁶ Instituto de Fisica Gleb Wataghin, Universidade Estadual de Campinas, Campinas, SP, 13083-859, Brazil.

PMID: 38354674
DOI: 10.1016/j.saa.2024.124007

Abstract

A room temperature line list for the H₂¹⁵O 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 H₂¹⁶O, H₂¹⁷O and H₂¹⁸O from the literature are used to provide improved energies for important states with uncertainty estimates for the H₂¹⁵O. A number of the wmost promising spectroscopic ranges for the detection of H₂¹⁵O are proposed. The calculated absorption spectrum should be useful for the study gaseous radioactive water at IR region, determining concentration, etc.

Keywords: Absorption lines; Energy levels; H(2)(15)O; Line shape parameters; VoTe-15; Water vapor.