IUPAC critical evaluation of the rotational-vibrational spectra of water vapor. Part IV. Energy levels and transition wavenumbers for D216O, D217O, and D218O

Jonathan Tennyson, Peter F. Bernath, Linda R. Brown, Alain Campargue, A. Császár, Ludovic Daumont, Robert R. Gamache, Joseph T. Hodges, Olga V. Naumenko, Oleg L. Polyansky, Laurence S. Rothman, Ann Carine Vandaele, Nikolai F. Zobov, Nóra Dénes, Alexander Z. Fazliev, T. Furtenbacher, Iouli E. Gordon, Shui Ming Hu, Tamás Szidarovszky, Irina A. Vasilenko

Research output: Contribution to journalArticle

48 Citations (Scopus)

Abstract

This paper is the fourth of a series of papers reporting critically evaluated rotational-vibrational line positions, transition intensities, pressure dependences, and energy levels, with associated critically reviewed assignments and uncertainties, for all the main isotopologues of water. This paper presents energy level and transition data for the following doubly and triply substituted isotopologues of water: D216O, D217O, and D218O. The MARVEL (Measured Active Rotational-Vibrational Energy Levels) procedure is used to determine the levels, the lines, and their self-consistent uncertainties for the spectral regions 0-14016, 0-7969, and 0-9108cm-1 for D216O, D217O, and D218O, respectively. For D216O, D217O, and D218O, 53534, 600, and 12167 lines are considered, respectively, from spectra recorded in absorption at room temperature and in emission at elevated temperatures. The number of validated energy levels is 12269, 338, and 3351 for D216O, D217O, and D218O, respectively. The energy levels have been checked against the ones determined, with an average accuracy of about 0.03cm-1, from variational rovibrational computations employing exact kinetic energy operators and an accurate potential energy surface. Furthermore, the rovibrational labels of the energy levels have been validated by an analysis of the computed wavefunctions using the rigid-rotor decomposition (RRD) scheme. The extensive list of MARVEL lines and levels obtained is deposited in the Supplementary Material of this paper, in a distributed information system applied to water, W at DIS, and on the official MARVEL website, where they can easily be retrieved.

Original languageEnglish
Pages (from-to)93-108
Number of pages16
JournalJournal of Quantitative Spectroscopy and Radiative Transfer
Volume142
DOIs
Publication statusPublished - 2014

Fingerprint

Steam
rotational spectra
Vibrational spectra
Electron transitions
vibrational spectra
Electron energy levels
water vapor
energy levels
evaluation
Water
Rigid rotors
water
distributed interactive simulation
rigid rotors
Potential energy surfaces
websites
information systems
Wave functions
Kinetic energy
lists

Keywords

  • Atmospheric physics
  • Energy levels
  • Spectroscopic information system
  • Transition wavenumbers
  • Water vapor

ASJC Scopus subject areas

  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Radiation

Cite this

IUPAC critical evaluation of the rotational-vibrational spectra of water vapor. Part IV. Energy levels and transition wavenumbers for D216O, D217O, and D218O. / Tennyson, Jonathan; Bernath, Peter F.; Brown, Linda R.; Campargue, Alain; Császár, A.; Daumont, Ludovic; Gamache, Robert R.; Hodges, Joseph T.; Naumenko, Olga V.; Polyansky, Oleg L.; Rothman, Laurence S.; Vandaele, Ann Carine; Zobov, Nikolai F.; Dénes, Nóra; Fazliev, Alexander Z.; Furtenbacher, T.; Gordon, Iouli E.; Hu, Shui Ming; Szidarovszky, Tamás; Vasilenko, Irina A.

In: Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 142, 2014, p. 93-108.

Research output: Contribution to journalArticle

Tennyson, J, Bernath, PF, Brown, LR, Campargue, A, Császár, A, Daumont, L, Gamache, RR, Hodges, JT, Naumenko, OV, Polyansky, OL, Rothman, LS, Vandaele, AC, Zobov, NF, Dénes, N, Fazliev, AZ, Furtenbacher, T, Gordon, IE, Hu, SM, Szidarovszky, T & Vasilenko, IA 2014, 'IUPAC critical evaluation of the rotational-vibrational spectra of water vapor. Part IV. Energy levels and transition wavenumbers for D216O, D217O, and D218O', Journal of Quantitative Spectroscopy and Radiative Transfer, vol. 142, pp. 93-108. https://doi.org/10.1016/j.jqsrt.2014.03.019
Tennyson, Jonathan ; Bernath, Peter F. ; Brown, Linda R. ; Campargue, Alain ; Császár, A. ; Daumont, Ludovic ; Gamache, Robert R. ; Hodges, Joseph T. ; Naumenko, Olga V. ; Polyansky, Oleg L. ; Rothman, Laurence S. ; Vandaele, Ann Carine ; Zobov, Nikolai F. ; Dénes, Nóra ; Fazliev, Alexander Z. ; Furtenbacher, T. ; Gordon, Iouli E. ; Hu, Shui Ming ; Szidarovszky, Tamás ; Vasilenko, Irina A. / IUPAC critical evaluation of the rotational-vibrational spectra of water vapor. Part IV. Energy levels and transition wavenumbers for D216O, D217O, and D218O. In: Journal of Quantitative Spectroscopy and Radiative Transfer. 2014 ; Vol. 142. pp. 93-108.
@article{2c872744c40646aaac27a5456061691d,
title = "IUPAC critical evaluation of the rotational-vibrational spectra of water vapor. Part IV. Energy levels and transition wavenumbers for D216O, D217O, and D218O",
abstract = "This paper is the fourth of a series of papers reporting critically evaluated rotational-vibrational line positions, transition intensities, pressure dependences, and energy levels, with associated critically reviewed assignments and uncertainties, for all the main isotopologues of water. This paper presents energy level and transition data for the following doubly and triply substituted isotopologues of water: D216O, D217O, and D218O. The MARVEL (Measured Active Rotational-Vibrational Energy Levels) procedure is used to determine the levels, the lines, and their self-consistent uncertainties for the spectral regions 0-14016, 0-7969, and 0-9108cm-1 for D216O, D217O, and D218O, respectively. For D216O, D217O, and D218O, 53534, 600, and 12167 lines are considered, respectively, from spectra recorded in absorption at room temperature and in emission at elevated temperatures. The number of validated energy levels is 12269, 338, and 3351 for D216O, D217O, and D218O, respectively. The energy levels have been checked against the ones determined, with an average accuracy of about 0.03cm-1, from variational rovibrational computations employing exact kinetic energy operators and an accurate potential energy surface. Furthermore, the rovibrational labels of the energy levels have been validated by an analysis of the computed wavefunctions using the rigid-rotor decomposition (RRD) scheme. The extensive list of MARVEL lines and levels obtained is deposited in the Supplementary Material of this paper, in a distributed information system applied to water, W at DIS, and on the official MARVEL website, where they can easily be retrieved.",
keywords = "Atmospheric physics, Energy levels, Spectroscopic information system, Transition wavenumbers, Water vapor",
author = "Jonathan Tennyson and Bernath, {Peter F.} and Brown, {Linda R.} and Alain Campargue and A. Cs{\'a}sz{\'a}r and Ludovic Daumont and Gamache, {Robert R.} and Hodges, {Joseph T.} and Naumenko, {Olga V.} and Polyansky, {Oleg L.} and Rothman, {Laurence S.} and Vandaele, {Ann Carine} and Zobov, {Nikolai F.} and N{\'o}ra D{\'e}nes and Fazliev, {Alexander Z.} and T. Furtenbacher and Gordon, {Iouli E.} and Hu, {Shui Ming} and Tam{\'a}s Szidarovszky and Vasilenko, {Irina A.}",
year = "2014",
doi = "10.1016/j.jqsrt.2014.03.019",
language = "English",
volume = "142",
pages = "93--108",
journal = "Journal of Quantitative Spectroscopy and Radiative Transfer",
issn = "0022-4073",
publisher = "Elsevier Limited",

}

TY - JOUR

T1 - IUPAC critical evaluation of the rotational-vibrational spectra of water vapor. Part IV. Energy levels and transition wavenumbers for D216O, D217O, and D218O

AU - Tennyson, Jonathan

AU - Bernath, Peter F.

AU - Brown, Linda R.

AU - Campargue, Alain

AU - Császár, A.

AU - Daumont, Ludovic

AU - Gamache, Robert R.

AU - Hodges, Joseph T.

AU - Naumenko, Olga V.

AU - Polyansky, Oleg L.

AU - Rothman, Laurence S.

AU - Vandaele, Ann Carine

AU - Zobov, Nikolai F.

AU - Dénes, Nóra

AU - Fazliev, Alexander Z.

AU - Furtenbacher, T.

AU - Gordon, Iouli E.

AU - Hu, Shui Ming

AU - Szidarovszky, Tamás

AU - Vasilenko, Irina A.

PY - 2014

Y1 - 2014

N2 - This paper is the fourth of a series of papers reporting critically evaluated rotational-vibrational line positions, transition intensities, pressure dependences, and energy levels, with associated critically reviewed assignments and uncertainties, for all the main isotopologues of water. This paper presents energy level and transition data for the following doubly and triply substituted isotopologues of water: D216O, D217O, and D218O. The MARVEL (Measured Active Rotational-Vibrational Energy Levels) procedure is used to determine the levels, the lines, and their self-consistent uncertainties for the spectral regions 0-14016, 0-7969, and 0-9108cm-1 for D216O, D217O, and D218O, respectively. For D216O, D217O, and D218O, 53534, 600, and 12167 lines are considered, respectively, from spectra recorded in absorption at room temperature and in emission at elevated temperatures. The number of validated energy levels is 12269, 338, and 3351 for D216O, D217O, and D218O, respectively. The energy levels have been checked against the ones determined, with an average accuracy of about 0.03cm-1, from variational rovibrational computations employing exact kinetic energy operators and an accurate potential energy surface. Furthermore, the rovibrational labels of the energy levels have been validated by an analysis of the computed wavefunctions using the rigid-rotor decomposition (RRD) scheme. The extensive list of MARVEL lines and levels obtained is deposited in the Supplementary Material of this paper, in a distributed information system applied to water, W at DIS, and on the official MARVEL website, where they can easily be retrieved.

AB - This paper is the fourth of a series of papers reporting critically evaluated rotational-vibrational line positions, transition intensities, pressure dependences, and energy levels, with associated critically reviewed assignments and uncertainties, for all the main isotopologues of water. This paper presents energy level and transition data for the following doubly and triply substituted isotopologues of water: D216O, D217O, and D218O. The MARVEL (Measured Active Rotational-Vibrational Energy Levels) procedure is used to determine the levels, the lines, and their self-consistent uncertainties for the spectral regions 0-14016, 0-7969, and 0-9108cm-1 for D216O, D217O, and D218O, respectively. For D216O, D217O, and D218O, 53534, 600, and 12167 lines are considered, respectively, from spectra recorded in absorption at room temperature and in emission at elevated temperatures. The number of validated energy levels is 12269, 338, and 3351 for D216O, D217O, and D218O, respectively. The energy levels have been checked against the ones determined, with an average accuracy of about 0.03cm-1, from variational rovibrational computations employing exact kinetic energy operators and an accurate potential energy surface. Furthermore, the rovibrational labels of the energy levels have been validated by an analysis of the computed wavefunctions using the rigid-rotor decomposition (RRD) scheme. The extensive list of MARVEL lines and levels obtained is deposited in the Supplementary Material of this paper, in a distributed information system applied to water, W at DIS, and on the official MARVEL website, where they can easily be retrieved.

KW - Atmospheric physics

KW - Energy levels

KW - Spectroscopic information system

KW - Transition wavenumbers

KW - Water vapor

UR - http://www.scopus.com/inward/record.url?scp=84899497873&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84899497873&partnerID=8YFLogxK

U2 - 10.1016/j.jqsrt.2014.03.019

DO - 10.1016/j.jqsrt.2014.03.019

M3 - Article

AN - SCOPUS:84899497873

VL - 142

SP - 93

EP - 108

JO - Journal of Quantitative Spectroscopy and Radiative Transfer

JF - Journal of Quantitative Spectroscopy and Radiative Transfer

SN - 0022-4073

ER -