Semiclassical calculations of half-widths and line shifts for transitions in the 30012←00001 and 30013←00001 bands of CO 2, I: Collisions with N 2

Journal of Quantitative Spectroscopy and Radiative Transfer

Volumn 113, Issue 11, 2012, Pages 976-990

  Gamache, Robert R ^a,b   Lamouroux, Julien ^a,b   Laraia, Anne L ^a,b   Hartmann, Jean Michel ^c   Boulet, Christian ^d  

^a UNIVERSITY OF MASSACHUSETTS LOWELL   (United States)

^b University of Massachusetts Lowell   (United States)

^c LABORATOIRE INTERUNIVERSITAIRE DES SYSTÈMES ATMOSPHÉRIQUES   (France)

^d INSTITUT DES SCIENCES MOLÉCULAIRES D ORSAY   (France)

Author keywords

CO 2 N 2; Half width; Line shift; Temperature dependence of the half widths

Indexed keywords

HALF-WIDTH; IMPACT-PARAMETER; INTERMOLECULAR POTENTIALS; LINE SHAPE PARAMETERS; LINE SHIFTS; ROBERT-BONAMY METHODS; ROTATIONAL STATE; SEMICLASSICAL CALCULATION; TEMPERATURE DEPENDENCE; TRAJECTORY MODELS;

ATOMS; TEMPERATURE DISTRIBUTION; WATER VAPOR;

CARBON DIOXIDE;

CARBON DIOXIDE; NITROGEN; SHAPE; TEMPERATURE; TRAJECTORY;

EID: 84860917994     PISSN: 00224073     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jqsrt.2012.02.014     Document Type: Article

References (103)

1. Rothman L.S., Gordon I.E., Barbe A., Benner D.C., Bernath P.F., Birk M., et al. The HITRAN 2008 molecular spectroscopic database. J Quant Spectrosc Radiat Transfer 2009, 110:533-572.
2. Keeling CD. Variations in concentration and isotopic abundances of atmospheric carbon dioxide. In: Proceedings of the conference on recent research in climatology, Committee on Research in Water Resources and University of California, Scripps Institution of Oceanography, La Jolla, CA, 1957.
3. Keeling C.D. The concentration and isotopic abundances of carbon dioxide in the atmosphere. Tellus 1960, 12:200-203.
4. Lorius C., Jouzel J., Ritz C., Merlivat L., Barkov N.I., Korotkevich Y.S. A 150,000-year climate record from Antartic ice. Nature 1985, 316:591-596.
5. Petit J.R., Jouzel J., Raynaud D., Barkov N.I., Barnola J.-M., Basile I. Climate and atmospheric history of the past 420,000 years from the Vostok ice core. Nature 1999, 399:429-436.
6. IPCC. Climate Change 2007: the physical science basis. Contribution of working Group I to the fourth assessment report of the Intergovernmental Panel on Climate Change, 2007.
7. Aumann H.H., Gregorich D., Gaiser S. AIRS hyper-spectral measurements for climate research: carbon dioxide and nitrous oxide effects. Geophys Res Lett 2005, 32:L05806.
8. Parkinson C.L. Aqua: an earth-observing satellite mission to examine water and other climate variables. IEEE Trans Geosci Remote Sens 2003, 41:173-183.
9. Chalon G, Cayla F, Diebel D. IASI: an advance sounder for operational meteorology. In: Proceedings of the 52nd congress of IAF, 2001.
10. Kramer H.J. Observation of the earth and its environment-survey of missions and sensors 2002, Springer Verlag.
11. Inoue G, Yokota T, Oguma H, Higurashi A, Morino I, T. Aoki. Overview of Greenhouse Gases Observing Satellite (GOSAT) of Japan, AGU 2004 fall meeting, 2004.
12. Crisp D., Atlas R.M., Breon F.-M., Brown L.R., Burrows J.P., Ciais P., et al. The orbiting carbon observatory (OCO) mission. Adv Space Res 2004, 34:700-709.
13. 2 infrared spectra and their test using laboratory spectra in the 1.5-2.3μm region. J Quant Spectrosc Radiat Transfer 2010, 111:2321-2331.
14. Rothman L.S., Gordon I.E., Barber R.J., Dothe H., Gamache R.R., Goldman A., et al. HITEMP, the high-temperature molecular spectroscopic database. J Quant Spectros Radiat Transfer 2010, 111:2139-2150.
15. Barbe A. Workshop proceedings, atmospheric spectroscopy applications workshop, ASA REIMS 96, 1996.
16. Smith MAH, editor. NASA conference publication 2396, NASA, 1985.
17. Smith MAH, editor. Third Langley spectroscopic Parameters workshop, NASA Langley Research Center, 1992.
18. Yamamoto G., Tanaka M., Aoki T. Estimation of rotational line widths of carbon dioxide bands. J Quant Spectrosc Radiat Transfer 1969, 9:371-382.
19. Anderson PW. Dissertation. Physics, Harvard University; 1949.
20. Anderson P.W. Pressure broadening in the microwave and infra-red regions. Phys Rev 1949, 76:647-661.
21. Tsao C.J., Curnutte B. Line-widths of pressure-broadened spectral lines. J Quant Spectrosc Radiat Transfer 1962, 2:41-91.
22. Bouanich J.-P., Brodbeck C. Contribution des moments octupolaire et hexadecapolaire a l'elargissement des raies spectrales de molecules lineaires. J Quant Spectrosc Radiat Transfer 1974, 14:141-151.
23. 2 broadening and shift coefficients for high-temperature databases. Atmos Ocean Opt 2000, 13:1015-1019.
24. 2. Appl Opt 1986, 25:2584-2591.
25. Robert D., Bonamy J. Short range force effects in semiclassical molecular line broadening calculations. J Phys France 1979, 40:923-943.
26. 2. J Mol Spectrosc 1988, 131:21-35.
27. 2 IR lines. II. Calculations. J Chem Phys 1988, 88:2999-3006.
28. 2 from 296 to 803K. J Quant Spectrosc Radiat Transfer 1988, 40:569-576.
29. 2 in the 300-2400-K temperature range. Appl Opt 1988, 27:3902-3907.
30. Gamache RR, Rosenmann L. N2-, O2-, air-, and self broadening of CO2 transitions and temperature dependence for HITRAN, Unpublished work, University of Massachusetts Lowell, 1992.
31. 2 near 1600nm. Can J Phys 2009, 87:517-535.
32. Kubo R. Generalized cumulant expansion method. J Phys Soc Japan 1962, 17:1100-1120.
33. Lynch R. Half-widths and line shifts of water vapor perturbed by both nitrogen and oxygen. PhD dissertation, Physics Department, University of Massachusetts, Lowell, 1995.
34. 2. J Chem Phys 1996, 105:5711-5721.
35. 2 induced halfwidths and line shifts of water vapor transitions in the (301)←(000) and (221)←(000) bands. J Quant Spectrosc Radiat Transfer 1998, 59:595-613.
36. 2: measurements and complex Robert-Bonamy formalism calculations. J Quant Spectrosc Radiat Transfer 1997, 57:485-496.
37. 2O: the complex Robert-Bonamy formalism. J Quant Spectrosc Radiat Transfer 1998, 59:319-335.
38. 2O in the (301)←(000) Band: effects of angular momentum and close intermolecular interactions. J Quant Spectrosc Radiat Transfer 1998, 59:615-626.
39. Labani B., Bonamy J., Robert D., Hartmann J.-M., Taine J. Collisional broadening of rotation-vibration lines for asymmetric top molecules I. Theoretical model for both distant and close collisions. J Chem Phys 1986, 84:4256-4267.
40. 2O diode laser measurements in the 400-900K range; calculations in the 300-2000K range. J Chem Phys 1987, 86:144-156.
41. 2O lines. Mol Phys 2010, 108:2225-2252.
42. 2 system for applications to planetary atmospheres. Icarus 2011, 213:720-730.
43. 2 rovibrational Raman linewidths at temperatures below 300K. J Quant Spectrosc Radiat Transfer 1999, 62:321-343.
44. 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 2000, 63:012708.
45. Ma Q., Tipping R.H., Boulet C., Thibault F., Bonamy J. Vibration-dependent trajectories and their effects on vibrational dephasing. J Mol Spectrosc 2007, 243:105-112.
46. Lamouroux J, Gamache RR, Laraia AL, Ma Q, Tipping RH. Comparison of trajectory models in calculations of N2-broadened half-widths and N2-induced line shifts for the rotational band of H216O and comparison with measurements, in press, this issue () J Quant Spectrosc Radiat Transfer. doi:10.1016/j.jqsrt.2011.11.010.
47. Kolb A.C., Griem H. Theory of line broadening in multiplet spectra. Phys Rev 1958, 111:514-521.
48. Baranger M. Simplified quantum-mechanical theory of pressure broadening. Phys Rev 1958, 111:481-493.
49. Griem H.R. Classical radiation theory 1964, Mc Graw Hill.
50. Leavitt R.P., Korff D. Cut-off-free theory of impact broadening and shifting in microwave and infrared gas spectra. J Chem Phys 1981, 74:2180-2198.
51. 2-broadening and shifting in the HCl fundamental. J Quant Spectrosc Radiat Transfer 1987, 37:547-557.
52. Jones J.E. On the determination of molecular fields.II. From the equation of state of a gas. Proc R Soc A 1924, 106:463-477.
53. 2. J Quant Spectrosc Radiat Transfer 1988, 40:489-495.
54. 3 band of methane. J Chem Phys 1994, 101:9412-9421.
55. Antony B., Gamache P., Szembek C., Niles D., Gamache R.R. Modified complex Robert-Bonamy formalism calculations for strong to weak interacting systems. Mol Phys 2006, 104:2791-2799.
56. Oka T. Advances in atomic and molecular physics 1973, Academic Press, New York.
57. Ben-Reuven A. Spectral line shapes in gases in the binary-collision approximation, Adv Chem Phys. In: Prigogine I and Rice SA, editors. Academic Press: New York. 1975. p. 235.
58. Neshyba S.P., Gamache R.R. Improved line broadening coefficients for asymmetric rotor molecules: application to ozone perturbed by nitrogen. J Quant Spectrosc Radiat Transfer 1993, 50:443-453.
59. Gray C.G., Gubbins K.E. Theory of molecular fluids 1984, Clarendon Press, Oxford.
60. Gray C.G. On the theory of multipole interactions. Can J Phys 1968, 46:135-139.
61. Sack R.A. Two-center expansion for the powers of the distance between two points. J Math Phys 1964, 5:260-268.
62. Downs J., Gray C.G., Gubbins K.E., Murad S. Spherical harmonic expansion of the intermolecular site-site potential. Mol Phys 1979, 37:129-140.
63. 2O. J Chem Phys 1993, 98:7159-7164.
64. -1. J Quant Spectrosc Radiat Transfer 2008, 109:906-921.
65. -1 using a constrained multispectrum analysis. J Quant Spectrosc Radiat Transfer 2010, 111:2355-2369.
66. 2. Mol Phys 1989, 67:939-955.
67. Lamouroux J, Gamache RR, Laraia AL, Hartmann J-M, Boulet C. Semiclassical calculations of half-widths and line shifts for transitions in the 30012←00001 and 30013←00001 bands of CO2 III: self collisions. J Quant Spectrosc Radiat Transfer, submitted for publication.
68. 2-argon mixtures. J Chem Phys 1970, 52:140-147.
69. 2. J Chem Phys 1960, 32:1199-1205.
70. 2. Mol Phys 1980, 39:407-425.
71. Bogaard MP, Orr BJ. In: Buckingham AD, editor, MPT international review of science, physical chemistry, series two, vol. 2. Molecular structure and properties, 1975. London: Butterworths [chapter 5].
72. Lofthus A. The molecular spectrum of nitrogen, Department of Physics, University of Oslo, Blindern, Norway, Spectroscopic report no. 2, vol. 1, 1960.
73. Diaz Pena M., Pando C., Renuncio J.A.R. Combination rules for intermolecular potential parameters. I. Rules based on approximations for the long-range dispersion energy. J Chem Phys 1982, 76:325-332.
74. Diaz Pena M., Pando C., Renuncio J.A.R. Combination rules for intermolecular potential parameters. II. Rules based on approximations for the long-range dispersion energy and an atomic distortion model for the repulsive interactions. J Chem Phys 1982, 76:333-339.
75. Good R.J., Hope C.J. Test of combining rules for intermolecular distances. potential function constants from second virial coefficients. J Chem Phys 1971, 55:111-116.
76. Hirschfelder J.O., Curtiss C.F., Bird R.B. Molecular theory of gases and liquids 1964, Wiley, New York.
77. 16O: I comparison between isotopomers. J Quant Spectrosc Radiat Transfer 2003, 78:289-304.
78. Gamache R.R. Line Shape parameters for water vapor in the 3.2 to 17.76mm region for atmospheric applications. J Mol Spectrosc 2005, 229:9-18.
79. 2O lines: effects of vibration. J Quant Spectrosc Radiat Transfer 2004, 83:119-147.
80. 2. J Chem Phys 1995, 103:568-576.
81. 3 overtone. J Chem Phys 2011, 134:104310.
82. Haskopoulos A., Maroulis G. Dipole and quadrupole (hyper)polarizability for the asymmetric stretching of carbon dioxide: Improved agreement between theory and experiment. Chem Phys Lett 2006, 417:235-240.
83. 2 lines. J Quant Spectrosc Radiat Transfer 2009, 110:2019-2026.
84. Huber K.P., Herzberg G. Molecular spectra and molecular structure: constants of diatomic molecules 1979, Van Nostrand, New York.
85. -1: Positions, intensities, and air- and self-broadening derived with constrained multispectrum analysis. J Mol Spectrosc 2007, 242:90-117.
86. -1: Constrained multispectrum analysis of intensities and line shapes in the 30013←00001 band. J Mol Spectrosc 2007, 245:52-80.
87. 2. J Quant Spectrosc Radiat Transfer 2003, 76:289-307.
88. Murphy J.S., Boggs J.E. Collision broadening of rotational absorption lines. I. Theoretical formulation. J Chem Phys 1967, 47:691-702.
89. 2. J Quant Spectrosc Radiat Transfer 1992, 47:243-250.
90. °3-00°0 band and theoretical analysis. J Chem Phys 1992, 96:4945-4953.
91. -1. J Mol Spectrosc 2007, 246:133-157.
92. Predoi-Cross A., Unni A.V., Liu W., Schofield I., Holladay C., McKellar A.R.W., Hurtmans D. Line shape parameters measurement and computations for self-broadened carbon dioxide transitions in the 30012←00001 and 30013←00001 bands, line mixing, and speed dependence. J Mol Spectrosc 2007, 245:34-51.
93. Maroulis G. Electric (hyper)polarizability derivatives for the symmetric stretching of carbon dioxide. Chem Phys 2003, 291:81-95.
94. 2O as models. Mol Phys 1980, 41:249-269.
95. Birnbaum G. Microwave pressure broadening and its application to intermolecular forces. Adv Chem Phys 1967, 12:487-548.
96. 2. J Quant Spectrosc Radiat Transfer 1978, 19:579-590.
97. 2 transitions near-IR measured by a diode laser photoacoustic spectrometer. J Mol Spectrosc 2008, 252:9-16.
98. 2. J Quant Spectrosc Radiat Transfer 1999, 61:97-104.
99. 2 measured at different temperatures. J Mol Spectrosc 1978, 71:46-63.
100. 2 in the 1.6μm region for the in situ sensing of the middle atmosphere. J Quant Spectrosc Radiat Transfer 2004, 83:619-628.
101. 2 measured with continuous-wave cavity ring-down spectroscopy. Phys Chem Chem Phys 2006, 8:364-368.
102. -1. J Mol Spectrosc 2006, 239:154-159.
103. Hartmann J.-M., Boulet C., Robert D. Collisional effects on molecular spectra: laboratory experiments and models, consequences for applications 2008, Elsevier Science, Amsterdam.