The hyperfine structure in the rotational spectra of D217O and HD17O: Confirmation of the absolute nuclear magnetic shielding scale for oxygen

Puzzarini, Cristina; Cazzoli, Gabriele; Harding, Michael E.; Vázquez, Juana; Gauss, Jürgen

doi:10.1063/1.4916068

Title: The hyperfine structure in the rotational spectra of D217O and HD17O: Confirmation of the absolute nuclear magnetic shielding scale for oxygen

Journal Article · Thu Mar 26 00:00:00 EDT 2015 · The Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4916068· OSTI ID:1228584

Puzzarini, Cristina ^[1]; Cazzoli, Gabriele ^[1]; Harding, Michael E. ^[2]; Vázquez, Juana ^[3]; Gauss, Jürgen ^[4]

Dipartimento di Chimica “Giacomo Ciamician,” Università degli Studi di Bologna, Via Selmi 2, I-40126 Bologna, Italy
Institut für Nanotechnologie, Karlsruher Institut für Technologie (KIT), Campus Nord, Postfach 3640, D-76021 Karlsruhe, Germany, Center for Theoretical Chemistry, Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, Texas 78712, USA
Center for Theoretical Chemistry, Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, Texas 78712, USA
Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz, Germany

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Sponsoring Organization:: USDOE

Grant/Contract Number:: FG0207ER15884

OSTI ID:: 1228584

Journal Information:: The Journal of Chemical Physics, Journal Name: The Journal of Chemical Physics Vol. 142 Journal Issue: 12; ISSN 0021-9606

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 14 works

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References (57)

Open-shell analytical energy gradients for triple excitation many-body, coupled-cluster methods: MBPT(4), CCSD+T(CCSD), CCSD(T),and QCISD(T) Watts, John D.; Gauss, Jürgen; Bartlett, Rodney J. Chemical Physics Letters, Vol. 200, Issue 1-2 https://doi.org/10.1016/0009-2614(92)87036-O	journal	November 1992
The hyperfine structure in the rotational spectra of bromofluoromethane: Lamb-dip technique and quantum-chemical calculations Cazzoli, Gabriele; Puzzarini, Cristina; Stopkowicz, Stella Molecular Physics, Vol. 106, Issue 9-10 https://doi.org/10.1080/00268970802056052	journal	May 2008
High-level ab-initio calculation of gas-phase NMR chemical shifts and secondary isotope effects of methanol Auer, Alexander A. Chemical Physics Letters, Vol. 467, Issue 4-6 https://doi.org/10.1016/j.cplett.2008.11.029	journal	January 2009
IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part II Tennyson, Jonathan; Bernath, Peter F.; Brown, Linda R. Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 111, Issue 15 https://doi.org/10.1016/j.jqsrt.2010.06.012	journal	October 2010
Microwave Spectroscopy and Nuclear Magnetic Resonance SpectroscopyWhat Is the Connection? Bryce, David L.; Wasylishen, Roderick E. Accounts of Chemical Research, Vol. 36, Issue 5 https://doi.org/10.1021/ar020271+	journal	March 2003
Benchmark calculations with correlated molecular wavefunctions. XIII. Potential energy curves for He2, Ne2 and Ar2 using correlation consistent basis sets through augmented sextuple zeta Van Mourik, Tanja; Wilson, Angela K.; Dunning, Thom H. Molecular Physics, Vol. 96, Issue 4 https://doi.org/10.1080/00268979909482990	journal	February 1999
Quantitative prediction of gas-phase O17 nuclear magnetic shielding constants Auer, Alexander A. The Journal of Chemical Physics, Vol. 131, Issue 2 https://doi.org/10.1063/1.3167766	journal	July 2009
The Lamb-dip spectrum of methylcyanide: Precise rotational transition frequencies and improved ground-state rotational parameters Cazzoli, Gabriele; Puzzarini, Cristina Journal of Molecular Spectroscopy, Vol. 240, Issue 2 https://doi.org/10.1016/j.jms.2006.09.013	journal	December 2006
A new experimental absolute nuclear magnetic shielding scale for oxygen based on the rotational hyperfine structure of H2O17 Puzzarini, Cristina; Cazzoli, Gabriele; Harding, Michael E. The Journal of Chemical Physics, Vol. 131, Issue 23 https://doi.org/10.1063/1.3274062	journal	December 2009
Coupled-cluster calculations of spin-rotation constants Gauss, Jurgen; Sundholm, Dage Molecular Physics, Vol. 91, Issue 3 https://doi.org/10.1080/002689797171346	journal	June 1997
Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants Helgaker, Trygve; Jaszuński, Michał; Ruud, Kenneth Chemical Reviews, Vol. 99, Issue 1 https://doi.org/10.1021/cr960017t	journal	January 1999
Electron-Correlated Approaches for the Calculation of NMR Chemical Shifts Gauss, J??rgen; Stanton, John F. Advances in Chemical Physics, Vol. 123 https://doi.org/10.1002/0471231509.ch6	book	January 2003
Global scale remote sensing of water isotopologues in the troposphere: representation of first-order isotope effects Sutanto, S. J.; Hoffmann, G.; Scheepmaker, R. A. Atmospheric Measurement Techniques Discussions, Vol. 7, Issue 9 https://doi.org/10.5194/amtd-7-9095-2014	journal	January 2014
Many – Body Methods in Chemistry and Physics Shavitt, Isaiah; Bartlett, Rodney J. https://doi.org/10.1017/CBO9780511596834	book	January 2009
IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part I—Energy levels and transition wavenumbers for H217O and H218O Tennyson, Jonathan; Bernath, Peter F.; Brown, Linda R. Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 110, Issue 9-10 https://doi.org/10.1016/j.jqsrt.2009.02.014	journal	June 2009
On the statistical uncertainties associated with line profile fitting Landman, D. A.; Roussel-Dupre, R.; Tanigawa, G. The Astrophysical Journal, Vol. 261 https://doi.org/10.1086/160383	journal	October 1982
Dynamics of Water in Biological Recognition Pal, Samir Kumar; Zewail, Ahmed H. Chemical Reviews, Vol. 104, Issue 4 https://doi.org/10.1021/cr020689l	journal	April 2004
The Lamb-dip spectrum of the J+1←J (J=0, 1, 3–8) transitions of H13CN: The nuclear hyperfine structure due to H, 13C, and 14N Cazzoli, Gabriele; Puzzarini, Cristina Journal of Molecular Spectroscopy, Vol. 233, Issue 2 https://doi.org/10.1016/j.jms.2005.07.009	journal	October 2005
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
The accurate determination of molecular equilibrium structures Bak, Keld L.; Gauss, Jürgen; Jørgensen, Poul The Journal of Chemical Physics, Vol. 114, Issue 15 https://doi.org/10.1063/1.1357225	journal	April 2001
Hyperfine Structure of HD ¹⁷ O by Beam‐Maser Spectroscopy Verhoeven, J.; Dymanus, A.; Bluyssen, H. The Journal of Chemical Physics, Vol. 50, Issue 8 https://doi.org/10.1063/1.1671557	journal	April 1969
Precise Laboratory Frequencies for the \documentclass{aastex} \usepackage{amsbsy} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{bm} \usepackage{mathrsfs} \usepackage{pifont} \usepackage{stmaryrd} \usepackage{textcomp} \usepackage{portland,xspace} \usepackage{amsmath,amsxtra} \usepackage[OT2,OT1]{fontenc} \newcommand\cyr{ \renewcommand\rmdefault{wncyr} \renewcommand\sfdefault{wncyss} \renewcommand\encodingdefault{OT2} \normalfont \selectfont} \DeclareTextFontCommand{\textcyr}{\cyr} \pagestyle{empty} \DeclareMathSizes{10}{9}{7}{6} \begin{document} \landscape $Jarrow J-1$ \end{document} ( \documentclass{aastex} \usepackage{amsbsy} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{bm} \usepackage{mathrsfs} \usepackage{pifont} \usepackage{stmaryrd} \usepackage{textcomp} \usepackage{portland,xspace} \usepackage{amsmath,amsxtra} \usepackage[OT2,OT1]{fontenc} \newcommand\cyr{ \renewcommand\rmdefault{wncyr} \renewcommand\sfdefault{wncyss} \renewcommand\encodingdefault{OT2} \normalfont \selectfont} \DeclareTextFontCommand{\textcyr}{\cyr} \pagestyle{empty} \DeclareMathSizes{10}{9}{7}{6} \begin{document} \landscape $J=1$ \end{document} , 2, 3, 4) Rotational Transitions of ¹³ CO Cazzoli, G.; Puzzarini, C.; Lapinov, A. V. The Astrophysical Journal, Vol. 611, Issue 1 https://doi.org/10.1086/421992	journal	August 2004
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J. The Journal of Chemical Physics, Vol. 96, Issue 9 https://doi.org/10.1063/1.462569	journal	May 1992
Magnetic interactions in molecules and an analysis of molecular electronic charge distribution from magnetic parameters Flygare, W. H. Chemical Reviews, Vol. 74, Issue 6 https://doi.org/10.1021/cr60292a003	journal	December 1974
Generalized discrete variable approximation in quantum mechanics Light, J. C.; Hamilton, I. P.; Lill, J. V. The Journal of Chemical Physics, Vol. 82, Issue 3 https://doi.org/10.1063/1.448462	journal	February 1985
Hyperfine structure in the J = 1–0 transitions of DCO ⁺ , DNC, and HN ¹³ C: astronomical observations and quantum-chemical calculations van der Tak, F. F. S.; Müller, H. S. P.; Harding, M. E. Astronomy & Astrophysics, Vol. 507, Issue 1 https://doi.org/10.1051/0004-6361/200912912	journal	September 2009
Analytic second derivatives for general coupled-cluster and configuration-interaction models Kállay, Mihály; Gauss, Jürgen The Journal of Chemical Physics, Vol. 120, Issue 15 https://doi.org/10.1063/1.1668632	journal	April 2004
Interpreting the H/D Isotope Fractionation of Liquid Water during Evaporation without Condensation Cappa, Christopher D.; Smith, Jared D.; Drisdell, Walter S. The Journal of Physical Chemistry C, Vol. 111, Issue 19 https://doi.org/10.1021/jp065095r	journal	May 2007
Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon Wilson, Angela K.; van Mourik, Tanja; Dunning, Thom H. Journal of Molecular Structure: THEOCHEM, Vol. 388 https://doi.org/10.1016/S0166-1280(96)80048-0	journal	December 1996
Calculation of Matrix Elements for One‐Dimensional Quantum‐Mechanical Problems and the Application to Anharmonic Oscillators Harris, David O.; Engerholm, Gail G.; Gwinn, William D. The Journal of Chemical Physics, Vol. 43, Issue 5 https://doi.org/10.1063/1.1696963	journal	September 1965
Vibrational Energy Levels via Finite-Basis Calculations Using a Quasi-Analytic Form of the Kinetic Energy Vázquez, Juana; Harding, Michael E.; Stanton, John F. Journal of Chemical Theory and Computation, Vol. 7, Issue 5 https://doi.org/10.1021/ct100711u	journal	April 2011
The hyperfine structure in the rotational spectrum of water: Lamb-dip technique and quantum-chemical calculations Cazzoli, Gabriele; Puzzarini, Cristina; Harding, Michael E. Chemical Physics Letters, Vol. 473, Issue 1-3 https://doi.org/10.1016/j.cplett.2009.03.045	journal	April 2009
The spectroscopy of water vapour: Experiment, theory and applications Bernath, Peter F. Physical Chemistry Chemical Physics, Vol. 4, Issue 9 https://doi.org/10.1039/b200372d	journal	March 2002
Simplification of the molecular vibration-rotation hamiltonian Watson, James K. G. Molecular Physics, Vol. 15, Issue 5 https://doi.org/10.1080/00268976800101381	journal	January 1968
Gas-phase NMR spectroscopy Jameson, Cynthia J. Chemical Reviews, Vol. 91, Issue 7 https://doi.org/10.1021/cr00007a005	journal	November 1991
The hyperfine structure in the rotational spectra of D217O and HD17O: Confirmation of the absolute nuclear magnetic shielding scale for oxygen Puzzarini, Cristina; Cazzoli, Gabriele; Harding, Michael E. The Journal of Chemical Physics, Vol. 142, Issue 12 https://doi.org/10.1063/1.4916068	journal	March 2015
Quantitative prediction of gas-phase F19 nuclear magnetic shielding constants Harding, Michael E.; Lenhart, Michael; Auer, Alexander A. The Journal of Chemical Physics, Vol. 128, Issue 24 https://doi.org/10.1063/1.2943145	journal	June 2008
Rotational spectra and hyperfine structure of isotopic species of deuterated cyanoacetylene, DC3N Spahn, Holger; Müller, Holger S. P.; Giesen, Thomas F. Chemical Physics, Vol. 346, Issue 1-3 https://doi.org/10.1016/j.chemphys.2007.12.018	journal	May 2008
Water clusters: Untangling the mysteries of the liquid, one molecule at a time Keutsch, F. N.; Saykally, R. J. Proceedings of the National Academy of Sciences, Vol. 98, Issue 19 https://doi.org/10.1073/pnas.191266498	journal	September 2001
Sub-Doppler Resolution in the THz Frequency Domain: 1 kHz Accuracy at 1 THz by Exploiting the Lamb-Dip Technique Cazzoli, Gabriele; Puzzarini, Cristina The Journal of Physical Chemistry A, Vol. 117, Issue 50 https://doi.org/10.1021/jp407980f	journal	October 2013
Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon Woon, David E.; Dunning, Thom H. The Journal of Chemical Physics, Vol. 103, Issue 11 https://doi.org/10.1063/1.470645	journal	September 1995
Magnetic Shielding of Nuclei in Molecules Ramsey, Norman F. Physical Review, Vol. 78, Issue 6 https://doi.org/10.1103/PhysRev.78.699	journal	June 1950
Using Fast Fourier Transform to compute the line shape of frequency-modulated spectral profiles Dore, Luca Journal of Molecular Spectroscopy, Vol. 221, Issue 1 https://doi.org/10.1016/S0022-2852(03)00203-0	journal	September 2003
Perturbation‐dependent atomic orbitals for the calculation of spin‐rotation constants and rotational g tensors Gauss, Jürgen; Ruud, Kenneth; Helgaker, Trygve The Journal of Chemical Physics, Vol. 105, Issue 7 https://doi.org/10.1063/1.472143	journal	August 1996
Sub-doppler spectroscopy of the ν2 band of NH3 using microwave modulation sidebands of CO2 laser lines Magerl, Gottfried; Schupita, Walter; Frye, Joan M. Journal of Molecular Spectroscopy, Vol. 107, Issue 1 https://doi.org/10.1016/0022-2852(84)90266-2	journal	September 1984
ExoMol: molecular line lists for exoplanet and other atmospheres: ExoMol: molecular line lists Tennyson, Jonathan; Yurchenko, Sergei N. Monthly Notices of the Royal Astronomical Society, Vol. 425, Issue 1 https://doi.org/10.1111/j.1365-2966.2012.21440.x	journal	August 2012
A posteriori calculation of δ ¹⁸ O and δD in atmospheric water vapour from ground-based near-infrared FTIR retrievals of H ₂ ¹⁶ O, H ₂ ¹⁸ O, and HD ¹⁶ O Rokotyan, N. V.; Zakharov, V. I.; Gribanov, K. G. Atmospheric Measurement Techniques, Vol. 7, Issue 8 https://doi.org/10.5194/amt-7-2567-2014	journal	January 2014
Microwave spectra of D217O and D218O Bellet, Jean; Lafferty, Walter J.; Steenbeckeliers, Guy Journal of Molecular Spectroscopy, Vol. 47, Issue 3 https://doi.org/10.1016/0022-2852(73)90089-1	journal	September 1973
Quantitative prediction of gas-phase 13C nuclear magnetic shielding constants Auer, Alexander A.; Gauss, Jürgen; Stanton, John F. The Journal of Chemical Physics, Vol. 118, Issue 23 https://doi.org/10.1063/1.1574314	journal	June 2003
The rotational spectra of HD ¹⁷ O and D ₂ ¹⁷ O: Experiment and quantum-chemical calculations Puzzarini, Cristina; Cazzoli, Gabriele; Gauss, Jürgen The Journal of Chemical Physics, Vol. 137, Issue 15 https://doi.org/10.1063/1.4758316	journal	October 2012
Year-2008 nuclear quadrupole moments Pyykkö, Pekka Molecular Physics, Vol. 106, Issue 16-18 https://doi.org/10.1080/00268970802018367	journal	August 2008
Communication: The absolute shielding scales of oxygen and sulfur revisited Komorovsky, Stanislav; Repisky, Michal; Malkin, Elena The Journal of Chemical Physics, Vol. 142, Issue 9 https://doi.org/10.1063/1.4913634	journal	March 2015
The HITRAN2012 molecular spectroscopic database Rothman, L. S.; Gordon, I. E.; Babikov, Y. Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 130, p. 4-50 https://doi.org/10.1016/j.jqsrt.2013.07.002	journal	November 2013
Perturbative treatment of triple excitations in coupled‐cluster calculations of nuclear magnetic shielding constants Gauss, Jürgen; Stanton, John F. The Journal of Chemical Physics, Vol. 104, Issue 7 https://doi.org/10.1063/1.471005	journal	February 1996
Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy Puzzarini, Cristina; Stanton, John F.; Gauss, Jürgen International Reviews in Physical Chemistry, Vol. 29, Issue 2 https://doi.org/10.1080/01442351003643401	journal	April 2010
Observation of crossing resonances in the hyperfine structure of the J = 1 ← 0 transition of DC15N Cazzoli, Gabriele; Dore, Luca Journal of Molecular Spectroscopy, Vol. 143, Issue 2 https://doi.org/10.1016/0022-2852(91)90087-Q	journal	October 1990
The fitting and prediction of vibration-rotation spectra with spin interactions Pickett, Herbert M. Journal of Molecular Spectroscopy, Vol. 148, Issue 2 https://doi.org/10.1016/0022-2852(91)90393-O	journal	August 1991

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