Theoretical Reims-Tomsk Spectral data

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Original publications

  1. Tyuterev, V., Babikov, Y., Tashkun, S.A., Perevalov, V.I., Nikitin, A., Champion, J.P., Wenger, C., Pierre, C., Pierre, G., Hilico, J.C., Loete, M., 1994, T. D.S. spectroscopic databank for spherical tops: DOS version, J. Quant. Spectrosc. Radiat. Transf., 52 (3-4), 459--479.
  2. Nikitin, A.V., Champion, J.P., Tyuterev, V.G., 1997, , J. Mol. Spectrosc. , 182, 72--84.
  3. Nikitin, A., Champion, J.P., Tyuterev, V., Brown, L.R., 1997, The High Resolution Infrared Spectrum of CH_3D in the Region 900-1700 cm^-1, J. Mol. Spectrosc., 184 (1), 120--128.
  4. Nikitin, A., Champion, J.P., Tyuterev, V.G., 1997, Improved Algorithms for the Modeling of Vibrational Polyads of Polyatomic Molecules: Application to Td, Oh, and C_3v Molecules, J. Mol. Spectrosc., 182 (1), 72--84.
  5. Nikitin, A., Champion, J.P., Tyuterev, V.G., Brown, L.R., Mellau, G., Lock, M., 2000, , J. Mol. Structure , 517-518, 1--24.
  6. Nikitin, A., Champion, J.P., Tyuterev, V., Brown, L.R., Mellau, G., Lock, M., 2000, The infrared spectrum of CH_3D between 900 and 3200 cm^-1: Extended assignment and modeling, J. Mol. Struct., 517-518, 1--24.
  7. Nikitin, A., Brown, L.R., Féjard, L., Champion, J.P., Tyuterev, V.G., 2002, , J. Mol. Spectrosc. , 216, 225--251.
  8. Nikitin, A., Brown, L.R., Féjard, L., Champion, J.P., Tyuterev, V., 2002, Analysis of the CH_3D nonad from 2000 to 3300 cm^-1, J. Mol. Spectrosc., 216 (2), 225--251.
  9. Nikitin, A., Féjard, L., Champion, J.P., Bür, H., Litz, M., Colmont, J.M., Bakri, B., 2003, New measurements and global analysis of chloromethane in the region from 0 to 1800 cm^-1, J. Mol. Spectrosc., 221 (2), 199--212.
  10. Nikitin, A., Champion, J.P., Tyuterev, V., 2003, The MIRS computer package for modeling the rovibrational spectra of polyatomic molecules, J. Quant. Spectrosc. Radiat. Transf., 82 (1-4), 239--249.
  11. Rey, M., Boudon, V., Wenger, C., Pierre, G., Sartakov, B., 2003, Orientation of O(3) and SU(2) ? CI representations in cubic point groups (Oh, Td) for application to molecular spectroscopy, J. Mol. Spectrosc., 219 (2), 313--325.
  12. Nikitin, A., Champion, J.P., Bürger, H., 2004, Global analysis of chloromethane: Determinability of ground state constants, Proceedings of SPIE - The International Society for Optical Engineering, 97--101.
  13. Nikitin, A., Champion, J.P., 2005, New ground state constants of 12CH_3 35Cl and 12CH_3 37Cl from global polyad analysis, J. Mol. Spectrosc., 230 (2), 168--173.
  14. Nikitin, A., Champion, J.P., Bürger, H., 2005, Global analysis of 12CH_3 35Cl and 12CH_3 37Cl: Simultaneous fit of the lower five polyads (0-2600 cm^-1), J. Mol. Spectrosc., 230 (2), 174--184.
  15. Nikitin, A., Champion, J.P., Brown, L.R., 2006, , J. Mol. Spectrosc. , 240, 14--25.
  16. Nikitin, A.V., Champion, J.P., Brown, L.R., 2006, Preliminary analysis of CH_3D from 3250 to 3700 cm^-1, J. Mol. Spectrosc., 240 (1), 14--25.
  17. Rey, M., Tyuterev, V.G., 2007, Adiabatic and non-adiabatic corrections to rovibrational energies of diatomic molecules: variational calculations with experimental accuracy, Phys. Chem. Chem. Phys., 9, 2538--2548.
  18. Nikitin, A.V., Champion, J.P., Butler, R.A.H., Brown, L.R., Kleiner, I., 2009, Global modeling of the lower three polyads of PH_3: Preliminary results, J. Mol. Spectrosc., 256 (1), 4--16.
  19. Rey, M., Nikitin, A.V., Tyuterev, V.G., 2010, Ab initio ro-vibrational Hamiltonian in irreducible tensor formalism: A method for computing energy levels from potential energy surfaces for symmetric-top molecules, Mol. Phys., 108 (16), 2121--2135.
  20. Nikitin, A.V., Daumont, L., Thomas, X., Régalia, L., Rey, M., Tyuterev, V.G., Brown, L.R., 2011, Preliminary assignments of 2nu3-nu4 hot band of ^12CH_4 in the 2 m transparency window from long-path FTS spectra, J. Mol. Spectrosc., 268 (1-2), 93--106.
  21. Nikitin, A.V., Thomas, X., Regalia, L., Daumont, L., Von der Heyden, P., Tyuterev, V., Wang, L., Kassi, S., Campargue, A., 2011, First assignment of the 5nu4 and nu2+4nu4 band systems of ^12CH_4 in the 6287-6550cm^-1 region, J. Quant. Spectrosc. Radiat. Transf., 112 (1), 28--40.
  22. Nikitin, A.V., Rey, M., Tyuterev, V.G., 2011, Rotational and vibrational energy levels of methane calculated from a new potential energy surface, Chem. Phys. Lett., 501 (4-6), 179--186.
  23. Nikitin, A.V., Rey, M., Tyuterev, V.G., 2012, Rotational and vibrational energy levels of methyl fluoride calculated from a new potential energy surface, J. Mol. Spectrosc., 274 (1), 28--34.
  24. Nikitin, A.V., Rey, M., Champion, J.P., Tyuterev, V., 2012, Extension of the MIRS computer package for the modeling of molecular spectra: From effective to full ab initio ro-vibrational Hamiltonians in irreducible tensor form, J. Quant. Spectrosc. Radiat. Transf., 113 (11), 1034--1042.
  25. Rey, M., Nikitin, A.V., Tyuterev, V.G., 2012, Complete nuclear motion Hamiltonian in the irreducible normal mode tensor operator formalism for the methane molecule, J. Chem. Phys., 136 (24), 244106.
  26. Nikitin, A.V., Brown, L.R., Sung, K., Rey, M., Tyuterev, V.G., Smith, M.A.H., Mantz, A.W., 2013, , J. Quant. Spectrosc. Radiat. Transfer, 114, 1--12.
  27. Nikitin, A.V., Brown, L.R., Sung, K., Rey, M., Tyuterev, V., Smith, M.A.H., Mantz, A.W., 2013, Preliminary modeling of CH_3D from 4000 to 4550 cm^-1, J. Quant. Spectrosc. Radiat. Transf., 114, 1--12.
  28. Nikitin, A.V., Boudon, V., Wenger, C., Albert, S., Brown, L.R., Bauerecker, S., Quack, M., 2013, High resolution spectroscopy and the first global analysis of the Tetradecad region of methane ^12CH_4, Phys. Chem. Chem. Phys., 15 (25), 10071--10093.
  29. Rey, M., Nikitin, A.V., Tyuterev, V.G., 2013, First principles intensity calculations of the methane rovibrational spectra in the infrared up to 9300 cm^-1, Phys. Chem. Chem. Phys., 15 (25), 10049--10061.
  30. Rey, M., Nikitin, A.V., Tyuterev, V.G., 2013, Predictions for methane spectra from potential energy and dipole moment surfaces: Isotopic shifts and comparative study of ^13CH_4 and ^12CH_4, J. Mol. Spectrosc., 291, 85--97.
  31. Tyuterev, V., Tashkun, S., Rey, M., Kochanov, R., Nikitin, A., Delahaye, T., 2013, Accurate spectroscopic models for methane polyads derived from a potential energy surface using high-order contact transformations, J. Phys. Chem. A, 117 (50), 13779--13805.
  32. Nikitin, A.V., Thomas, X., Régalia, L., Daumont, L., Rey, M., Tashkun, S.A., Tyuterev, V., Brown, L.R., 2014, Measurements and modeling of long-path ^12CH_4 spectra in the 4800-5300cm^-1 region, J. Quant. Spectrosc. Radiat. Transf., 138, 116--123.
  33. Rey, M., Nikitin, A.V., Tyuterev, V.G., 2014, Accurate first-principles calculations for ^12CH_3D infrared spectra from isotopic and symmetry transformations, J. Chem. Phys., 141 (4), 044316.
  34. Rey, M., Nikitin, A.V., Tyuterev, V.G., 2014, Theoretical hot methane line lists up to T = 2000K for astrophysical applications, Astrophys. J., 789 (1), 2.
  35. Nikitin, A.V., Lyulin, O.M., Mikhailenko, S.N., Perevalov, V.I., Filippov, N.N., Grigoriev, I.M., Morino, I., Yoshida, Y., Matsunaga, T., 2015, GOSAT-2014 methane spectral line list, J. Quant. Spectrosc. Radiat. Transf., 154, 63--71.
  36. Nikitin, A., Krishna, B., Rey, M., Tashkun, S., Tyuterev, V., 2015, Methane high-temperature partition function from contact transformations and variational calculations, J. Quant. Spectrosc. Radiat. Transf., 167, 53-63.
  37. Nikitin, A.V., Rey, M., Tyuterev, V., 2015, An efficient method for energy levels calculation using full symmetry and exact kinetic energy operator: tetrahedral molecules, J. Chem. Phys., 142, 094118.
  38. Rey, M., Nikitin, A.V., Tyuterev, V.G., 2015, First Predictions of Rotationally Resolved Infrared Spectra of Dideuteromethane (12CH2D2) From Potential Energy and Dipole Moment Surfaces, J. Phys. Chem. A, 119, 4763--4779.
  39. Rey, M., Nikitin, A.V., Tyuterev, V.G., 2015, Convergence of normal mode variational calculations of methane spectra: Theoretical linelist in the icosad range computed from potential energy and dipole moment surfaces, J. Quant. Spectrosc. Radiat. Transf., 164, 207--220.
  40. Nikitin, A.V., Rey, M., Tashkun, S., Kassi, S., Mondelain, D., Campargue, A., Tyuterev, V.G., 2016, , J. Quant. Spectrosc. Radiat. Transfer. , 168, 207--216.
  41. Nikitin, A., Rey, M., Tashkun, S., Kassi, S., Mondelain, D., Campargue, A., Tyuterev, V., 2016, Analyses and modeling of the 12CH4 spectrum at 80K between 6539 and 6800 cm-1, J. Quant. Spectrosc. Radiat. Transf., 168, 207-216.
  42. Rey, M., Nikitin, A., Campargue, A., Kassi, S., Mondelain, D., Tyuterev, V., 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), Phys. Chem. Chem. Phys., 18 (1), 176-189.
  43. Starikova, E.N., Nikitin, A.V., Rey, M., Tashkun, S.A., Mondelain, D., Kassi, S., Campargue, A., Tyuterev, V.G., 2016, Assignment and modelling of the absorption spectrum of 13CH4 at 80 K in the region of the 2nu3 band (5853-6201 cm-1), J. Quant. Spectrosc. Radiat. Transf. accepted .