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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 108, 2010 - Issue 16
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Research Articles

Ab initio ro-vibrational Hamiltonian in irreducible tensor formalism: a method for computing energy levels from potential energy surfaces for symmetric-top molecules

M. Rey Groupe de Spectrométrie Moléculaire et Atmosphérique, UMR CNRS 6089, BP 1039, F-51687, Reims Cedex 2, FranceCorrespondence[email protected]
,
A.V. Nikitin Groupe de Spectrométrie Moléculaire et Atmosphérique, UMR CNRS 6089, BP 1039, F-51687, Reims Cedex 2, France; Laboratory of Theoretical Spectroscopy, Institute of Atmospheric Optics, SB RAS, 634055 Tomsk, Russia
&
Vl.G. Tyuterev Groupe de Spectrométrie Moléculaire et Atmosphérique, UMR CNRS 6089, BP 1039, F-51687, Reims Cedex 2, France
Pages 2121-2135 | Received 10 May 2010, Accepted 30 Jun 2010, Published online: 08 Sep 2010

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Vladimir Tyuterev, Sergey Tashkun, Michael Rey & Andrei Nikitin. (2022) High-order contact transformations of molecular Hamiltonians: general approach, fast computational algorithm and convergence of ro-vibrational polyad models. Molecular Physics 120:15-16.
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Andrei V. Nikitin. (2011) New efficient algorithm for the calculation of energy levels of AB3 type molecules. Molecular Physics 109:3, pages 483-492.
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Andrei V. Nikitin & Alexander E. Protasevich. Symmetry-based method for the derivation of the vibration–rotation kinetic energy operator and energy levels calculation of carbonyl fluoride from a new ab initio potential energy surface. Molecular Physics 0:0.
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Articles from other publishers (56)

Oleg Egorov, Michaël Rey, Dominika Viglaska & Andrei V. Nikitin. (2023) Accurate ab initio potential energy surface, rovibrational energy levels and resonance interactions of triplet (X~ 3 B 1 ) methylene . Journal of Computational Chemistry 45:2, pages 83-100.
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A.V. Nikitin, A. Campargue, A.E. Protasevich, M. Rey, K. Sung & Vl.G. Tyuterev. (2023) Analysis of experimental spectra of phosphine in the Tetradecad range near 2.3 μm using ab initio calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 302, pages 122896.
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I.S. Chizhmakova, A.V. Nikitin, L.N. Sinitsa, V.I. Serdyukov, A.A. Lugovskoi, M. Rey & Vl.G. Tyuterev. (2023) Observation and analysis of ν1 + ν3 and ν1 + 2ν4 bands of CF4 molecule. Journal of Quantitative Spectroscopy and Radiative Transfer 306, pages 108616.
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Oleg Egorov, Michaël Rey, Roman V. Kochanov, Andrei V. Nikitin & Vladimir Tyuterev. (2022) High-level ab initio study of disulfur monoxide: ground state potential energy surface and band origins for six isotopic species. Chemical Physics Letters, pages 140216.
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Oleg Egorov, Michaël Rey, Andrei V. Nikitin & Dominika Viglaska. (2022) New Theoretical Infrared Line List for the Methyl Radical with Accurate Vibrational Band Origins from High-Level Ab Initio Calculations. The Journal of Physical Chemistry A 126:37, pages 6429-6442.
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Michael Rey. (2022) Novel methodology for systematically constructing global effective models from ab initio -based surfaces: A new insight into high-resolution molecular spectra analysis . The Journal of Chemical Physics 156:22, pages 224103.
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I.E. Gordon, L.S. Rothman, R.J. Hargreaves, R. Hashemi, E.V. Karlovets, F.M. Skinner, E.K. Conway, C. Hill, R.V. Kochanov, Y. Tan, P. Wcisło, A.A. Finenko, K. Nelson, P.F. Bernath, M. Birk, V. Boudon, A. Campargue, K.V. Chance, A. Coustenis, B.J. Drouin, J.–M. Flaud, R.R. Gamache, J.T. Hodges, D. Jacquemart, E.J. Mlawer, A.V. Nikitin, V.I. Perevalov, M. Rotger, J. Tennyson, G.C. Toon, H. Tran, V.G. Tyuterev, E.M. Adkins, A. Baker, A. Barbe, E. Canè, A.G. Császár, A. Dudaryonok, O. Egorov, A.J. Fleisher, H. Fleurbaey, A. Foltynowicz, T. Furtenbacher, J.J. Harrison, J.–M. Hartmann, V.–M. Horneman, X. Huang, T. Karman, J. Karns, S. Kassi, I. Kleiner, V. Kofman, F. Kwabia–Tchana, N.N. Lavrentieva, T.J. Lee, D.A. Long, A.A. Lukashevskaya, O.M. Lyulin, V.Yu. Makhnev, W. Matt, S.T. Massie, M. Melosso, S.N. Mikhailenko, D. Mondelain, H.S.P. Müller, O.V. Naumenko, A. Perrin, O.L. Polyansky, E. Raddaoui, P.L. Raston, Z.D. Reed, M. Rey, C. Richard, R. Tóbiás, I. Sadiek, D.W. Schwenke, E. Starikova, K. Sung, F. Tamassia, S.A. Tashkun, J. Vander Auwera, I.A. Vasilenko, A.A. Vigasin, G.L. Villanueva, B. Vispoel, G. Wagner, A. Yachmenev & S.N. Yurchenko. (2022) The HITRAN2020 molecular spectroscopic database. Journal of Quantitative Spectroscopy and Radiative Transfer 277, pages 107949.
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Oleg Egorov, Michaël Rey, Andrei V. Nikitin & Dominika Viglaska. (2021) New Ab Initio Potential Energy Surfaces for NH 3 Constructed from Explicitly Correlated Coupled-Cluster Methods . The Journal of Physical Chemistry A 125:49, pages 10568-10579.
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Robert R. Gamache, Bastien Vispoel, Michaël Rey, Andrei Nikitin, Vladimir Tyuterev, Oleg Egorov, Iouli E. Gordon & Vincent Boudon. (2021) Total internal partition sums for the HITRAN2020 database. Journal of Quantitative Spectroscopy and Radiative Transfer 271, pages 107713.
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Andrei V. Nikitin, Michael Rey, Iana S. Chizhmakova & Vladimir G. Tyuterev. (2020) First Full-Dimensional Potential Energy and Dipole Moment Surfaces of SF 6 . The Journal of Physical Chemistry A 124:35, pages 7014-7023.
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Dominika Viglaska, Michael Rey, Andrei V. Nikitin & Vladimir G. Tyuterev. (2020) Derivation of ρ-dependent coordinate transformations for nonrigid molecules in the Hougen–Bunker–Johns formalism. The Journal of Chemical Physics 153:8.
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V. I. Perevalov, Yu. N. Ponomarev, I. V. Ptashnik & L. N. Sinitsa. (2020) High-Resolution Molecular Spectroscopy at the Institute of Atmospheric Optics: Current Status of Theoretical and Experimental Research. Atmospheric and Oceanic Optics 33:1, pages 10-26.
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Oleg Egorov, Andrei Nikitin, Michäel Rey, Alena Rodina, Sergei Tashkun & Vladimir Tyuterev. (2019) Global modeling of NF3 line positions and intensities from far to mid-infrared up to 2200 cm−1. Journal of Quantitative Spectroscopy and Radiative Transfer 239, pages 106668.
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Robert R. Gamache, Michaël Rey, Bastien Vispoel & Vladimir G. Tyuterev. (2019) Reduced matrix elements for collisionally induced transitions of 12CH4. Journal of Quantitative Spectroscopy and Radiative Transfer 235, pages 31-39.
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Michael Rey. (2019) Group-theoretical formulation of an Eckart-frame kinetic energy operator in curvilinear coordinates for polyatomic molecules. The Journal of Chemical Physics 151:2.
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Alena Rodina, Oleg Egorov, Andrei Nikitin, Michael Rey, Victor Serdyukov, Leonid Sinitsa & Sergei Tashkun. (2019) Line list for NF3 molecule in the 1750–1950 cm−1 region. Journal of Quantitative Spectroscopy and Radiative Transfer 232, pages 10-19.
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Dominika Viglaska, Michael Rey, Andrei V. Nikitin & Vladimir G. Tyuterev. (2019) Symmetry effects in rotationally resolved spectra of bi-deuterated ethylene: Theoretical line intensities of cis , trans , and as -C2H2D2 isotopomers . The Journal of Chemical Physics 150:19.
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M. Mattoussi, M. Rey, M. Rotger, A.V. Nikitin, I. Chizhmakova, X. Thomas, H. Aroui, S. Tashkun & Vl.G. Tyuterev. (2019) Preliminary analysis of the interacting pentad bands ( ) of CF4 in the 1600 – 1800 cm region . Journal of Quantitative Spectroscopy and Radiative Transfer 226, pages 92-99.
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Viktor Szalay, Dominika Viglaska & Michael Rey. (2018) Internal- and rho-axis systems of molecules with one large amplitude internal motion: The geometry of rho. The Journal of Chemical Physics 149:24.
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Dominika Viglaska, Michael Rey, Andrei V. Nikitin & Vladimir G. Tyuterev. (2018) Isotopic and symmetry breaking effects on phosphine spectra under H → D substitutions from ab initio variational calculations . The Journal of Chemical Physics 149:17.
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Katy L. Chubb, Andrey Yachmenev, Jonathan Tennyson & Sergei N. Yurchenko. (2018) Treating linear molecule HCCH in calculations of rotation-vibration spectra. The Journal of Chemical Physics 149:1.
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I.E. Gordon, L.S. Rothman, C. Hill, R.V. Kochanov, Y. Tan, P.F. Bernath, M. Birk, V. Boudon, A. Campargue, K.V. Chance, B.J. Drouin, J.-M. Flaud, R.R. Gamache, J.T. Hodges, D. Jacquemart, V.I. Perevalov, A. Perrin, K.P. Shine, M.-A.H. Smith, J. Tennyson, G.C. Toon, H. Tran, V.G. Tyuterev, A. Barbe, A.G. Császár, V.M. Devi, T. Furtenbacher, J.J. Harrison, J.-M. Hartmann, A. Jolly, T.J. Johnson, T. Karman, I. Kleiner, A.A. Kyuberis, J. Loos, O.M. Lyulin, S.T. Massie, S.N. Mikhailenko, N. Moazzen-Ahmadi, H.S.P. Müller, O.V. Naumenko, A.V. Nikitin, O.L. Polyansky, M. Rey, M. Rotger, S.W. Sharpe, K. Sung, E. Starikova, S.A. Tashkun, J. Vander Auwera, G. Wagner, J. Wilzewski, P. Wcisło, S. Yu & E.J. Zak. (2017) The HITRAN2016 molecular spectroscopic database. Journal of Quantitative Spectroscopy and Radiative Transfer 203, pages 3-69.
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A.V. Nikitin, I.S. Chizhmakova, M. Rey, S.A. Tashkun, S. Kassi, D. Mondelain, A. Campargue & Vl.G. Tyuterev. (2017) Analysis of the absorption spectrum of 12CH4 in the region 5855–6250 cm−1 of the 2ν3 band. Journal of Quantitative Spectroscopy and Radiative Transfer 203, pages 341-348.
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A.V. Nikitin, Y.A. Ivanova, M. Rey, S.A. Tashkun, G.C. Toon, K. Sung & Vl.G. Tyuterev. (2017) Analysis of PH3 spectra in the Octad range 2733–3660 cm−1. Journal of Quantitative Spectroscopy and Radiative Transfer 203, pages 472-479.
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A.V. Nikitin, X. Thomas, L. Daumont, M. Rey, K. Sung, G.C. Toon, M.A.H. Smith, A.W. Mantz, S.A. Tashkun & Vl.G. Tyuterev. (2017) Measurements and modeling of long-path 12CH4 spectra in the 5300–5550 cm−1 region. Journal of Quantitative Spectroscopy and Radiative Transfer 202, pages 255-264.
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Andrei V. Nikitin, Michael Rey & Vladimir G. Tyuterev. (2017) Accurate line intensities of methane from first-principles calculations. Journal of Quantitative Spectroscopy and Radiative Transfer 200, pages 90-99.
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Tucker CarringtonJr.Jr.. (2017) Perspective: Computing (ro-)vibrational spectra of molecules with more than four atoms. The Journal of Chemical Physics 146:12.
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A.V. Nikitin, M. Rey, A. Rodina, B. M. Krishna & Vl. G. Tyuterev. (2016) Full-Dimensional Potential Energy and Dipole Moment Surfaces of GeH 4 Molecule and Accurate First-Principle Rotationally Resolved Intensity Predictions in the Infrared . The Journal of Physical Chemistry A 120:45, pages 8983-8997.
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M. Rey, T. Delahaye, A. V. Nikitin & Vl. G. Tyuterev. (2016) First theoretical global line lists of ethylene ( 12 C 2 H 4 ) spectra for the temperature range 50−700 K in the far-infrared for quantification of absorption and emission in planetary atmospheres . Astronomy & Astrophysics 594, pages A47.
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A. V. Nikitin, M. Rey & Vl. G. Tyuterev. (2016) First fully ab initio potential energy surface of methane with a spectroscopic accuracy . The Journal of Chemical Physics 145:11, pages 114309.
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Michaël Rey, Andrei V. Nikitin, Yurii L. Babikov & Vladimir G. Tyuterev. (2016) TheoReTS – An information system for theoretical spectra based on variational predictions from molecular potential energy and dipole moment surfaces. Journal of Molecular Spectroscopy 327, pages 138-158.
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A.V. Nikitin, T.A. Dmitrieva & I.E. Gordon. (2016) Improved spectroscopic line list of methyl chloride in the 1900–2600 cm−1 spectral region. Journal of Quantitative Spectroscopy and Radiative Transfer 177, pages 49-58.
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E. Starikova, A.V. Nikitin, M. Rey, S.A. Tashkun, D. Mondelain, S. Kassi, A. Campargue & Vl.G. Tyuterev. (2016) Assignment and modeling of the absorption spectrum of 13CH4 at 80 K in the region of the 2ν3 band (5853–6201 cm−1). Journal of Quantitative Spectroscopy and Radiative Transfer 177, pages 170-180.
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L.R. Brown, A.V. Nikitin, K. Sung, M. Rey, S.A. Tashkun, Vl.G. Tyuterev, T.J. Crawford, M.A.H. Smith & A.W. Mantz. (2016) Measurements and modeling of cold 13CH4 spectra in the 3750–4700 cm−1 region. Journal of Quantitative Spectroscopy and Radiative Transfer 174, pages 88-100.
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Michaël Rey, Andrei V. Nikitin, Alain Campargue, Samir Kassi, Didier Mondelain & Vladimir G. Tyuterev. (2016) Ab initio variational predictions for understanding highly congested spectra: rovibrational assignment of 108 new methane sub-bands in the icosad range (6280–7800 cm −1 ) . Physical Chemistry Chemical Physics 18:1, pages 176-189.
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A.V. Nikitin, M. Rey, S.A. Tashkun, S. Kassi, D. Mondelain, A. Campargue & Vl.G. Tyuterev. (2016) Analyses and modeling of the 12CH4 spectrum at 80 K between 6539 and 6800 cm−1. Journal of Quantitative Spectroscopy and Radiative Transfer 168, pages 207-216.
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Michaël Rey, Andrei V. Nikitin & Vladimir G. Tyuterev. (2015) Convergence of normal mode variational calculations of methane spectra: Theoretical linelist in the icosad range computed from potential energy and dipole moment surfaces. Journal of Quantitative Spectroscopy and Radiative Transfer 164, pages 207-220.
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Michaël Rey, Andrei V. Nikitin & Vladimir G. Tyuterev. (2015) First Predictions of Rotationally Resolved Infrared Spectra of Dideuteromethane ( 12 CH 2 D 2 ) From Potential Energy and Dipole Moment Surfaces . The Journal of Physical Chemistry A 119:20, pages 4763-4779.
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A. V. Nikitin, M. Rey & Vl. G. Tyuterev. (2015) An efficient method for energy levels calculation using full symmetry and exact kinetic energy operator: Tetrahedral molecules. The Journal of Chemical Physics 142:9.
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A.V. Nikitin, M. Rey & Vl.G. Tyuterev. (2014) High order dipole moment surfaces of PH3 and ab initio intensity predictions in the Octad range. Journal of Molecular Spectroscopy 305, pages 40-47.
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Thibault Delahaye, Andrei Nikitin, Michaël Rey, Péter G. Szalay & Vladimir G. Tyuterev. (2014) A new accurate ground-state potential energy surface of ethylene and predictions for rotational and vibrational energy levels. The Journal of Chemical Physics 141:10.
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A.V. Nikitin, X. Thomas, L. Régalia, L. Daumont, M. Rey, S.A. Tashkun, Vl.G. Tyuterev & L.R. Brown. (2014) Measurements and modeling of long-path 12CH4 spectra in the 4800–5300cm−1 region. Journal of Quantitative Spectroscopy and Radiative Transfer 138, pages 116-123.
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A.V. Nikitin. (2012) An efficient code for calculation of the 6C, 9C and 12C symbols for , , and point groups. Computer Physics Communications 183:3, pages 733-736.
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Andrei V. Nikitin, Michael Rey & Vladimir G. Tyuterev. (2011) Rotational and vibrational energy levels of methane calculated from a new potential energy surface. Chemical Physics Letters 501:4-6, pages 179-186.
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