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Accurate partition function for acetylene (12)C2H2, and related thermodynamical quantities.

Bibliographic reference Fayt, André ; Herman, Michel. Accurate partition function for acetylene (12)C2H2, and related thermodynamical quantities.. In: Journal of Chemical Physics, Vol. 135, no. 234305 (2011)
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  1. Spicer Chester W., Holdren Michael W., Cowen Kenneth A., Joseph Darrell W., Satola Jan, Goodwin Bradley, Mayfield Howard, Laskin Alexander, Lizabeth Alexander M., Ortega John V., Newburn Matthew, Kagann Robert, Hashmonay Ram, Rapid measurement of emissions from military aircraft turbine engines by downstream extractive sampling of aircraft on the ground: Results for C-130 and F-15 aircraft, 10.1016/j.atmosenv.2009.02.012
  2. Didriche Keevin, Herman Michel, A four-atom molecule at the forefront of spectroscopy, intramolecular dynamics and astrochemistry: Acetylene, 10.1016/j.cplett.2010.07.031
  3. Clary David C., Buonomo Erasmo, Sims Ian R., Smith Ian W. M., Geppert Wolf D., Naulin Christian, Costes Michel, Cartechini Laura, Casavecchia Piergiorgio, C + C2H2: A Key Reaction in Interstellar Chemistry, 10.1021/jp020310z
  4. Matsuura M., Wood P. R., Sloan G. C., Zijlstra A. A., Van Loon J. Th., Groenewegen M. A. T., Blommaert J. A. D. L., Cioni M.-R. L., Feast M. W., Habing H. J., Hony S., Lagadec E., Loup C., Menzies J. W., Waters L. B. F. M., Whitelock P. A., Spitzer observations of acetylene bands in carbon-rich asymptotic giant branch stars in the Large Magellanic Cloud : Acetylene bands in LMC AGB stars, 10.1111/j.1365-2966.2006.10664.x
  5. Sharp C. M., Burrows A., Atomic and Molecular Opacities for Brown Dwarf and Giant Planet Atmospheres, 10.1086/508708
  6. Vastel C., Ceccarelli C., Caux E., Coutens A., Cernicharo J., Bottinelli S., Demyk K., Faure A., Wiesenfeld L., Scribano Y., Bacmann A., Hily-Blant P., Maret S., Walters A., Bergin E. A., Blake G. A., Castets A., Crimier N., Dominik C., Encrenaz P., Gérin M., Hennebelle P., Kahane C., Klotz A., Melnick G., Pagani L., Parise B., Schilke P., Wakelam V., Baudry A., Bell T., Benedettini M., Boogert A., Cabrit S., Caselli P., Codella C., Comito C., Falgarone E., Fuente A., Goldsmith P. F., Helmich F., Henning T., Herbst E., Jacq T., Kama M., Langer W., Lefloch B., Lis D., Lord S., Lorenzani A., Neufeld D., Nisini B., Pacheco S., Pearson J., Phillips T., Salez M., Saraceno P., Schuster K., Tielens X., van der Tak F., van der Wiel M. H. D., Viti S., Wyrowski F., Yorke H., Cais P., Krieg J. M., Olberg M., Ravera L., Ortho-to-para ratio of interstellar heavy water, 10.1051/0004-6361/201015101
  7. Rothman L.S., Gordon I.E., Barbe A., Benner D.Chris, Bernath P.F., Birk M., Boudon V., Brown L.R., Campargue A., Champion J.-P., Chance K., Coudert L.H., Dana V., Devi V.M., Fally S., Flaud J.-M., Gamache R.R., Goldman A., Jacquemart D., Kleiner I., Lacome N., Lafferty W.J., Mandin J.-Y., Massie S.T., Mikhailenko S.N., Miller C.E., Moazzen-Ahmadi N., Naumenko O.V., Nikitin A.V., Orphal J., Perevalov V.I., Perrin A., Predoi-Cross A., Rinsland C.P., Rotger M., Šimečková M., Smith M.A.H., Sung K., Tashkun S.A., Tennyson J., Toth R.A., Vandaele A.C., Vander Auwera J., The HITRAN 2008 molecular spectroscopic database, 10.1016/j.jqsrt.2009.02.013
  8. Jacquinet-Husson N., Crepeau L., Armante R., Boutammine C., Chédin A., Scott N.A., Crevoisier C., Capelle V., Boone C., Poulet-Crovisier N., Barbe A., Campargue A., Chris Benner D., Benilan Y., Bézard B., Boudon V., Brown L.R., Coudert L.H., Coustenis A., Dana V., Devi V.M., Fally S., Fayt A., Flaud J.-M., Goldman A., Herman M., Harris G.J., Jacquemart D., Jolly A., Kleiner I., Kleinböhl A., Kwabia-Tchana F., Lavrentieva N., Lacome N., Xu Li-Hong, Lyulin O.M., Mandin J.-Y., Maki A., Mikhailenko S., Miller C.E., Mishina T., Moazzen-Ahmadi N., Müller H.S.P., Nikitin A., Orphal J., Perevalov V., Perrin A., Petkie D.T., Predoi-Cross A., Rinsland C.P., Remedios J.J., Rotger M., Smith M.A.H., Sung K., Tashkun S., Tennyson J., Toth R.A., Vandaele A.-C., Vander Auwera J., The 2009 edition of the GEISA spectroscopic database, 10.1016/j.jqsrt.2011.06.004
  9. Martin J. M. L., François J. P., Gijbels R., First principles computation of thermochemical properties beyond the harmonic approximation. I. Method and application to the water molecule and its isotopomers, 10.1063/1.462364
  10. Vidler Marcus, Tennyson Jonathan, Accurate partition function and thermodynamic data for water, 10.1063/1.1321769
  11. Urru Andrea, Kozin Igor N., Mulas Giacomo, Braams Bastiaan J., Tennyson Jonathan, Ro-vibrational spectra of C2H2based on variational nuclear motion calculations, 10.1080/00268976.2010.499858
  12. Radić-Perić Jelena, Calculation of partition functions of tetra-atomic molecules, 10.1007/bf01166942
  13. Gundiah Namrata, Jacob K.T., Menon A.G., Revision of JANAF (1985) data for C2H2 (g), 10.1016/s0364-5916(96)00024-7
  14. Rinsland C. P., Baldacci A., Rao K. N., Acetylene bands observed in carbon stars - A laboratory study and an illustrative example of its application to IRC plus 10216, 10.1086/190808
  15. Herman M., Campargue A., El Idrissi M. I., Vander Auwera J., Vibrational Spectroscopic Database on Acetylene, X̃ 1Σg+ (12C2H2, 12C2D2, and 13C2H2), 10.1063/1.1531651
  16. Goldman A., Gamache R.R., Perrin A., Flaud J.-M., Rinsland C.P., Rothman L.S., HITRAN partition functions and weighted transition-moments squared, 10.1016/s0022-4073(99)00176-4
  17. Herman M., The acetylene ground state saga, 10.1080/00268970701518103
  18. Fayt A., Robert S., Di Lonardo G., Fusina L., Tamassia F., Herman M., Vibration-rotation energy pattern in acetylene: C13HC12H up to 6750cm−1, 10.1063/1.2464101
  19. Chase M., NIST-JANAF Thermochemical Tables (1998)
  20. Quantities, Units and Symbols in Physical Chemistry : , ISBN:9780854044337, 10.1039/9781847557889
  21. Amrein Andreas, Quack Martin, Schmitt Ulrich, High-resolution interferometric Fourier transform infrared absorption spectroscopy in supersonic free jet expansions: carbon monoxide, nitric oxide, methane, ethyne, propyne, and trifluoromethane, 10.1021/j100330a025
  22. Georges Robert, Herman Michel, Hilico Jean-Claude, Robert Olivier, High-Resolution FTIR Spectroscopy Using a Jet: Sampling the Rovibrational Spectrum of12CH4, 10.1006/jmsp.1997.7462
  23. Ptashnik I.V., Shine K.P., Vigasin A.A., Water vapour self-continuum and water dimers: 1. Analysis of recent work, 10.1016/j.jqsrt.2011.01.012
  24. Robert S., Herman M., Fayt A., Campargue A., Kassi S., Liu A., Wang L., Di Lonardo G., Fusina L., Acetylene, 12C2H2: new CRDS data and global vibration-rotation analysis up to 8600 cm-1, 10.1080/00268970802620709
  25. Amyay Badr, Robert Séverine, Herman Michel, Fayt André, Raghavendra Balakrishna, Moudens Audrey, Thiévin Jonathan, Rowe Bertrand, Georges Robert, Vibration-rotation pattern in acetylene. II. Introduction of Coriolis coupling in the global model and analysis of emission spectra of hot acetylene around 3 μm, 10.1063/1.3200928
  26. Perry David S., Miller Anthony, Amyay† Badr, Fayt André, Herman Michel, Vibration–rotation alchemy in acetylene (12C2H2), at low vibrational excitation: from high resolution spectroscopy to fast intramolecular dynamics, 10.1080/00268971003660874
  27. Amyay B., Herman M., Fayt A., Campargue A., Kassi S., Acetylene, 12C2H2: Refined analysis of CRDS spectra around 1.52μm, 10.1016/j.jms.2011.02.015
  28. Brown J.M., Hougen J.T., Huber K.-P., Johns J.W.C., Kopp I., Lefebvre-Brion H., Merer A.J., Ramsay D.A., Rostas J., Zare R.N., The labeling of parity doublet levels in linear molecules, 10.1016/0022-2852(75)90291-x
  29. Zou Shengli, Bowman Joel M., Brown Alex, Full-dimensionality quantum calculations of acetylene–vinylidene isomerization, 10.1063/1.1571520
  30. McDowell Robin S., Rotational partition functions for linear molecules, 10.1063/1.454608
  31. Hiers, III Robert S., Errors in JANAF thermodynamic formation functions for acetylene, 10.2514/3.518
  32. Bell E. E., Nielsen H. H., The Infra‐Red Spectrum of Acetylene, 10.1063/1.1747483
  33. Pennington R. E., Kobe K. A., Contributions of Vibrational Anharmonicity and Rotation‐Vibration Interaction to Thermodynamic Functions, 10.1063/1.1740413
  34. Vigasin A.A, Mass-action law for highly excited dimers, 10.1016/s0009-2614(98)00559-4