Experimental studies by complementary terahertz techniques and semi-classical calculations of N2- broadening coefficients of CH335Cl

Journal of Quantitative Spectroscopy and Radiative Transfer

Volumn 113, Issue 11, 2012, Pages 1113-1126

  Guinet, M ^a   Rohart, F ^b   Buldyreva, J ^c   Gupta, V ^c,d   Eliet, S ^a   Motiyenko, R A ^b   Margules L ^b   Cuisset, A ^a   Hindle, F ^a   Mouret, G ^a  

^a UNIVERSITÉ DU LITTORAL CÔTE D OPALE   (France)

^b UNIVERSITÉ DES SCIENCES ET TECHNOLOGIES DE LILLE   (France)

^c UNIVERSITÉ DE FRANCHE COMTÉ   (France)

^d BANARAS HINDU UNIVERSITY   (India)

Author keywords

CH3Cl; CW THz photomixing; Exact trajectory; J and K dependencies; N2 broadening coefficient; Semi classical calculation; Speed dependence; Submillimeter frequency multiplication

Indexed keywords

BROADENING COEFFICIENTS; CH3CL; J AND K DEPENDENCIES; PHOTOMIXING; SPEED-DEPENDENCE; SUBMILLIMETERS;

CHLORINE COMPOUNDS; SUBMILLIMETER WAVES;

QUANTUM THEORY;

EXPERIMENTAL STUDY; METHYL CHLORIDE; RELIABILITY ANALYSIS; SIGNAL-TO-NOISE RATIO;

EID: 84860919537     PISSN: 00224073     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jqsrt.2012.01.022     Document Type: Article

References (62)

1. Butler J.H. Atmospheric chemistry: better budgets for methyl halides?. Nature 2000, 403:260-261.
2. Keene W.C., Khalil M.A.K., Erickson D.J., McCulloch A., Graedel T.E., Lobert J.M., Aucott M.L., Gong S.L., Harper D.B., Kleiman G., Midgley P., Moore R.M., Seuzaret C., Sturges W.T., Benkovitz C.M., Koropalov V., Barrie L.A., Li Y.F. Composite global emissions of reactive chlorine from anthropogenic and natural sources: reactive chlorine emissions inventory. J Geophys Res 1999, 104:8429-8440.
3. Blanquet G., Walrand J., Bouanich J.P. Diode-laser measurements of N2-broadening coefficients in the ν3 band of CH335Cl. J Mol Spectrosc 1993, 160:253-257.
4. Blanquet G., Coupe P., Walrand J., Bouanich J.P. Determination of broadening coefficients and intensities for overlapping spectral lines with application to the QR(3, K) lines in the ν3 Band of CH335Cl. J Quant Spectrosc Radiat Transfer 1994, 51:671-678.
5. Bouanich J.P., Blanquet G., Populaire J.C., Walrand J. N2-broadening for methyl chloride at low temperature by diode-laser spectroscopy. J Mol Spectrosc 2001, 208:72-78.
6. Bouanich J.P., Blanquet G., Walrand J. Theoretical O2- and N2-broadening coefficients of CH3Cl spectral lines. J Mol Spectrosc 1993, 161:416-426.
7. Colmont J.M., Rohart F., Wlodarszak G., Bouanich J.-P. K-dependence and temperature dependence of N2- and O2-broadening coefficients for the J=14-13 transition of methyl chloride CH335Cl. J Mol Struct 2006, 780-781:268-276.
8. Buldyreva J., Nguyen L. Extension of the exact trajectory model to the case of asymmetric tops and its application to infrared nitrogen-broadened linewidths of ethylene. Phys Rev A 2008, 77:042720.
9. Buldyreva J., Guinet M., Eliet S., Hindle F., Mouret G., Bocquet R., Cuisset A. Theoretical and experimental studies of CH3X-Y2 rotational line shapes for atmospheric spectra modelling: application to room-temperature of CH3Cl-O2. Phys Chem Chem Phys 2011, 13:20326-20334.
10. Ma Q., Tipping R.H., Boulet C. Modification of the Robert-Bonamy formalism in calculating Lorentzian half-widths and shifts. J Quant Spectrosc Radiat Transfer 2007, 103:588-596.
11. Hindle F., Mouret G., Eliet S., Guinet M., Cuisset A., Bocquet R., Yasui T., Rovera D. Widely tunable THz synthesizer. Appl Phys B 2011, 104:763-768.
12. Guinet M., Jeseck P., Mondelain D., Pepin I., Janssen C., Camy-Peyret C., Mandin J.Y. Absolute measurements of intensities, positions and self-broadening coefficients of R branch transitions in the ν2 band of ammonia. J Quant Spectrosc Radiat Transfer 2011, 112:1950-1960.
13. Jacquemart D., Mandin J.Y., Dana V., Picqué N., Guelachvili G. A multispectrum fitting procedure to deduce molecular line parameters. Application to the 3-0 band of 12C16O. Eur Phys J D 2001, 14:55-69.
14. Matton S., Rohart F., Bocquet R., Mouret G., Bigourd D., Cuisset A. Terahertz spectroscopy applied to the measurement of strengths and self-broadening coefficients for high-J lines of OCS. J Mol Spectrosc 2006, 239:182-189.
15. Yang C., Buldyreva J., Gordon I.E., Rohart F., Cuisset A., Mouret G., Bocquet R., Hindle F. Nitrogen and air broadening of HCN spectral lines at terahertz frequencies. J Quant Spectrosc Radiat Transfer 2008, 17:2857-2868.
16. Mouret G., Hindle F., Cuisset A., Yang C., Bocquet R., Lours M., Rovera D. THz photomixing synthesizer based on a fiber frequency comb. Opt Express 2009, 17:22031-22040.
17. Motiyenko R.A., Margulès L., Alekseev E.A., Guillemin J.-C., Demaison J. Centrifugal distortion analysis of the rotational spectrum of aziridine: comparison of different Hamiltonians. J Mol Spectrosc 2010, 264:94-99.
18. Buffa G., Di Lieto A., Minguzzi P., Tarrini O., Tonelli M. Nuclear-quadrupole effects in the pressure broadening of molecular lines. Phys Rev A 1988, A37:3790-3794.
19. Belli S., Buffa G., Tarrini O. Collisional coupling between hyperfine and Stark components of molecular spectra. Phys Rev 1997, A55:83-90.
20. Buldyreva J, Rohart F. Experimental and theoretical studies of room-temperature sub-millimeter CH3Cl line shapes broadened by H2. Mol Phys, submitted for publication.
21. Rothman L.S., Gordon I.E., Barbe A., Benner D.C., Bernath P.F., Birk M., Boudon V., Brown L.R., Campargue A., Champion J.P., Chance K., Coudert L., 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., Simeckova 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. J Quant Spectrosc Radiat Transfer 2009, 110:533-572.
22. Rohart F., Nguyen L., Buldyreva J., Colmont J.-M., Wlodarczak G. Lineshapes of the 172 and 602GHz rotational transitions of HC15N. J Mol Spectrosc 2007, 246:213-227.
23. Dore L. Using fast Fourier transform to compute the line shape of frequency-modulated spectral profiles. J Mol Spectrosc 2003, 221:93-98.
24. Sobel'man I.I. Introduction to the theory of atomic spectra 1972, Pergamon Press, Oxford.
25. Priem D., Colmont J.-M., Rohart F., Wlodarczak G., Gamache R.R. Relaxation of the 500.4GHz line of ozone perturbed by N2 and O2. J Mol Spectrosc 2000, 204:204-215.
26. Hartmann J.M., Boulet C., Robert D. Collisional effects on molecular spectra. Laboratory experiments and models, consequences for applications 2008, Elsevier, Amsterdam.
27. Buldyreva J., Lavrentieva N., Starikov V. Collisional line broadening and shifting of atmospheric gases 2010, World Scientific Imperial College Press, London.
28. Colmont J.-M., Rohart F., Wlodarczak G., Bouanich J.-P. K-dependence and temperature dependence of N2-, H2- and He broadening coefficients for the J=12-11 transition of acetonitile CH3C14N located near 220.7GHz. J Mol Spectrosc 2006, 238:98-107.
29. Rohart F., Mäder H., Nicolaisen H.-W. Speed dependence of rotational relaxation induced by foreign gas collisions: studies on CH3F by millimeter coherent transients. J Chem Phys 1994, 101:6475-6486.
30. Priem D., Rohart F., Colmont J.-M., Wlodarczak G., Bouanich J.-P. Lineshape study of the J=3-2 rotational transition of CO perturbed by N2 and O2. J. Mol. Struct 2000, 517-518:435-454.
31. Nguyen L., Buldyreva J., Colmont J.M., Rohart F., Wlodarczak G., Alekseev E.A. Detailed profile analysis of millimetre 502 and 602GHz N2O-N2(O2) lines at room temperature for collisional linewidth determination. Mol Phys 2006, 104:2701-2710.
32. Galatry L. Simultaneous effect of Doppler and foreign gas broadening on spectral lines. Phys Rev 1961, 122:1218-1223.
33. D'Eu J.-F., Lemoine B., Rohart F. Infrared HCN lineshapes as a test of Galatry and speed-dependent Voigt profiles. J Mol Spectrosc 2002, 212:96-110.
34. Hirshfelder J.O., Curtiss C.F., Bird R.B. Molecular theory of gases and liquids 1954, John Wiley and Sons, New York.
35. Henry A., Hurtmans D., Margottin-Maclou M., Valentin A. Confinement narrowing and absorber speed dependent broadening effects on CO lines in the fundamental band perturbed by Xe, Ar, Ne, He and N2. J Quant Spectrosc Radiat Transfer 1996, 56:647-671.
36. Looney JP. Comprehensive theory for the broadening, shifting and narrowing of HF and HCl fundamental absorption profiles. PhD thesis: Pennsylvania State University, Philadelphia; 1987.
37. Berman P.R. Speed-dependent collisional width and shift parameters in spectral profiles. J Quant Spectrosc Radiat Transfer 1972, 12:1331-1342.
38. Pickett H.M. Effects of velocity averaging on the shapes of absorption lines. J Chem Phys 1980, 73:6090-6094.
39. Robert D., Bonamy J. Short range force effects in semiclassical molecular line broadening calculations. J Phys (Paris) 1979, 40:923-943.
40. Buldyreva J., Bonamy J., Weikl M.C., Beyrau F., Seeger T., Leipertz A., Vestin F., Afzelius M., Bood J., Bengtsson P.E. Linewidth modelling of C2H2-N2 mixtures tested by rotational CARS measurements. J Raman Spectrosc 2006, 7:47-654.
41. Buldyreva J., Benec'h S., Chrysos M. Infrared nitrogen-perturbed NO linewidths in a temperature range of atmospheric interest: an extension of the exact trajectory model. Phys Rev A 2001, 63:012708.
42. Buldyreva J., Benec'h S., Chrysos M. Oxygen-broadened and air-broadened linewidths for the NO infrared absorption bands by means of the exact-trajectory approach. Phys Rev A 2001, 63:032705.
43. Benec'h S., Buldyreva J., Chrysos M. Pressure broadening and temperature dependence of microwave and far infrared rotational lines of OH perturbed by N2, O2, and Ar. J Mol Spectrosc 2001, 210:8-17.
44. Buldyreva J., Lavrentieva N. Nitrogen and oxygen broadening of ozone infrared lines in the region of 5μm: theoretical predictions by semiempirical and semiclassical methods. Mol Phys 2009, 107:1527-1536.
45. Landau L.D., Lifchitz E.M. Course of theoretical physics. Mechanics 1976, Pergamon, Oxford.
46. Leavitt R.P. Pressure broadening and shifting in microwave and infrared spectra of molecules of arbitrary symmetry: an irreducible tensor approach. J Chem Phys 1980, 73:5432-5450.
47. Wlodarczak G., Segard B., Legrand J., Demaison J. The dipole moment of CH335Cl. J Mol Spectrosc 1985, 11:204-206.
48. Gray C.G., Gubbins K.E. Theory of molecular fluids. Volume 1: fundamentals 1984, Clarendon press, Oxford.
49. Khristenko S.V., Maslov A.I., Shevelko V.P. Molecules and their spectroscopic properties 1997, Springer, Berlin.
50. Betrencourt M., Morillon-Chapey M., Blanquet G., Walrand J. Diode laser spectroscopy of methyl chloride near 14μm toward its detection in the stratosphere. J Mol Spectrosc 1988, 128:433-443.
51. Reuter D., Jennings D.E., Brault J.W. The v=1→0 quadrupole spectrum of N2. J Mol Spectrosc 1986, 115:294-304.
52. Hertzberg G. Molecular spectra and molecular structure: II Infrared and Raman spectra of plyatomic molecules 1968, D Van Nostrand Company, London.
53. Predoi-Cross A., Hambrook K., Brawley-Tremblay M., Bouanich J.-P., Smith M.A.H. Measurements and theoretical calculations of N2-broadening and N2-shifting coefficients in the ν2 band of CH3D. J Mol Spectrosc 2006, 235:35-53.
54. Bouanich J.-P. Site-site Lennard-Jones potential parameters for N2, O2, H2, CO and CO2. J Quant Spectrosc Radiat Transfer 1992, 47:243-250.
55. Jacquemart D., Laraia A., Kwabia Tchana F., Gamache R.R., Perrin A., Lacome N. Formaldehyde around 3.5 and 5.7-μm: measurement and calculation of broadening coefficients. J Quant Spectrosc Radiat Transfer 2010, 111:1209-1222.
56. Dauber-Osguthorpe P., Roberts V.A., Osguthorpe D.J., Wolff J., Genest M., Hagler A.T. Structure and energetics of ligand binding to proteins: Escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system. Proteins: Struct Funct Genet 1988, 4:31-47.
57. Cornell W.D., Cieplak P., Bayly C.I., Gould I.R., Merz K.M., Fergusson D.M., Spellmeyer D.C., Fox T., Caldwell J.W., Kollmann P.A.A. Second generation force field for the simulation of proteins, nucleic acids, and organic molecules. J Am Chem Soc 1995, 117:5179-5197.
58. Birnbaum G. Microwave pressure broadening and its application to molecular forces. Adv Chem Phys 1967, 12:487-548.
59. Hartmann J.M., Taine T., Bonamy J., Labani B., Robert D. Collisional broadening of rotation-vibration lines for asymmetric-top molecules. II. H2O diode laser measurements in the 400-900K range; calculations in the 300-2000K range. J Chem Phys 1987, 86:144-156.
60. Rothman L.S., Jacquemart D., Barbe A., Chris Benner D., Birk M., Brown L.R., Carleer M.R., Chackerian C., Chance K., Coudert L.H., Dana V., Devi V.M., Flaud J.M., Gamache R.R., Goldman A., Hartmann J.M., Jucks K.W., Maki A.G., Mandin J.Y., Massie S.T., Orphal J., Perrin A., Rinsland C.P., Smith M.A.H., Tennyson J., Tolchenov R.N., Toth R.A., Vander Auwera J., Varanasi P., Wagner G. The HITRAN. 2004 molecular spectroscopic database. J Quant Spectrosc Radiat Transfer 2005, 93:139-204.
61. Rohart F, et al, in preparation.
62. Bray C, Jacquemart D, Buldyreva J, Lacome N, Perrin, A. The N2-broadening coefficients of methyl chloride at room temperature. J Quant Spectrosc Radiat Transfer, doi:, in press. http://10.1016/j.jqsrt.2012.01.028.