Comparison of classical, semiclassical and quantum methods in hydrogen broadening of acetylene lines

Journal of Quantitative Spectroscopy and Radiative Transfer

Volumn 112, Issue 9, 2011, Pages 1429-1437

  Thibault, Franck ^a   Ivanov, Sergey V ^b   Buzykin, Oleg G ^c   Gomez, Laura ^d   Dhyne, Miguel ^e,f   Joubert, Pierre ^e   Lepere, Muriel ^f  

^a UNIVERSITÉ DE RENNES 1   (France)

^b INSTITUTE ON LASER AND INFORMATION TECHNOLOGIES   (Russian Federation)

^c CENTRAL AEROHYDRODYNAMIC INSTITUTE TSAGI   (Russian Federation)

^d UNIVERSITÉ DE REIMS CHAMPAGNE ARDENNE   (France)

^e UNIVERSITÉ DE FRANCHE COMTÉ   (France)

^f UNIVERSITY OF NAMUR   (Belgium)

Author keywords

Acetylene; Classical; Collisional broadening; Hydrogen; Linewidths; Semiclassical and quantum methods

Indexed keywords

AB INITIO POTENTIAL ENERGY SURFACE; ADJUSTABLE PARAMETERS; APPROXIMATE METHODS; BROADENING COEFFICIENTS; CLASSICAL; CLASSICAL METHODS; CLOSE COUPLING; COLLISIONAL BROADENING; COUPLED STATE; DYNAMICAL CALCULATIONS; FUNCTIONAL FORMS; HIGHEST TEMPERATURE; PRESSURE-BROADENING COEFFICIENTS; QUANTUM COUPLED-STATES; QUANTUM METHODS; RAMAN LINES; ROOM TEMPERATURE; SEMICLASSICAL AND QUANTUM METHODS; TEMPERATURE DEPENDENCE;

APPROXIMATION THEORY; CALCULATIONS; HYDROGEN; LIGHTING; QUANTUM CHEMISTRY;

ACETYLENE;

ACETYLENE; COUPLING; HYDROGEN; INFRARED RADIATION; INTERPOLATION; QUANTUM MECHANICS; TEMPERATURE EFFECT;

EID: 79954609815     PISSN: 00224073     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jqsrt.2011.02.011     Document Type: Article

References (44)

1. Munteanu C.R., Fernandez B. Accurate intermolecular ground-state potential-energy surfaces of the HCCH-He, Ne, and Ar van der Waals complexes. J Chem Phys 2005, 123:014309-1-014309-13.
2. Cappelletti D., Bartolomei M., Sabido M., Pirani F., Blanquet G., Walrand J., et al. Collision cross sections, pressure-broadening coefficients and second virial coefficients for the acetylene-argon complex: experiments and calculations on a new potential energy surface. J Phys Chem A 2005, 109:8471-8480.
3. Cappelletti D, Bartolomei M, Carmona-Novillo E, Pirani F, Blanquet G, Thibault F. Intermolecular interaction potentials for the Ar-C2H2, Kr-C2H2, Xe-C2H2 weakly bound complexes: information from molecular beam scattering, pressure broadening coefficients and rovibrational spectroscopy. J Chem Phys 2007; 126: 064311-1-10.
4. Thibault F., Corretja B., Viel A., Bermejo D., Martinez R.Z., Bussery-Honvault B. Linewidths of C2H2 perturbed by H2: experiments and calculations from an ab initio potential. Phys Chem Chem Phys 2008, 10:5419-5428.
5. Thibault F., Cappelletti D., Pirani F., Bartolomei M. A Bond-bond description of the intermolecular interaction energy: the case of the weakly bound acetylene-hydrogen complex. J Phys Chem A 2009, 113:14867-14874.
6. Thibault F., Fuller E.P., Grabow K.A., Hardwick J.L., Marcus C.I., Marston D., et al. Experimental line broadening and line shift coefficients of the acetylene 1+3 band pressurized by hydrogen and deuterium and comparison with calculations. J Mol Spectrosc 2009, 256:17-27.
7. Domenech J.L., Thibault F., Bermejo D., Bouanich J.P. Ar-broadening of isotropic Raman lines in the band of acetylene. J Mol Spectrosc 2004, 225:48-54.
8. Thibault F. Theoretical He-broadening coefficients of infrared and Raman C2H2 lines and their temperature dependence. J Mol Spectrosc 2005, 234:286-288.
9. Thibault F., Cappelletti D., Pirani F., Blanquet G., Bartolomei M. Molecular-beam scattering and pressure broadening cross sections for the acetylene-neon system. EPJ-D 2007, 44:337-344.
10. Thibault F, Calil B, Buldyreva J, Chrysos M, Hartmann JM, Bouanich JP. Experimental and theoretical CO2-Ar pressure broadening cross sections and their temperature dependence. Phys Chem Chem Phys 2001; 3: 3924-3933.
11. Bruet X., Bonamy J., Dubernet-Tuckey M.L. Comparison between semiclassical and quantum calculations of line broadening and shifting coefficients for the system H2-H2. Chem Phys 2000, 254:297-307.
12. Hartmann J.M., Boulet C. Line shape parameters for HF in a bath of argon as a test of classical path models. J Chem Phys 2000, 113:9000-9010.
13. Dubernet M.L., Tuckey P.A., Jolicard G., Michaut X., Berger H. Investigations of pure rotational transitions of H2 perturbed by He. II. High-temperature calculations and extrapolations. J Chem Phys 2001, 114:1286-1294.
14. Buldyreva J., Ivanov S.V., Nguyen L. Collisional linebroadening in the atmosphere of light particles: problems and solutions in the framework of semiclassical treatment. J Raman Spectrosc 2005, 36:148-152.
15. Nguyen L., Ivanov S.V., Buzykin O.G., Buldyreva J. Comparative analysis of purely classical and semiclassical approaches to collision line broadening of polyatomic molecules: II. C2H2-He case. J Mol Spectrosc 2006, 239:101-107.
16. Robert D., Bonamy J. Short range force effects in semiclassical molecular line broadening calculations. J Phys (Paris) 1979, 40:923-943.
17. Gordon R.G. Theory of the width and shift of molecular spectral lines in gases. J Chem Phys 1966, 44:3083-3089.
18. Gordon R.G. Semiclassical theory of spectra and relaxation in molecular gases. J Chem Phys 1966, 45:1649-1655.
19. Ivanov S.V., Nguyen L., Buldyreva J. Comparative analysis of purely classical and semiclassical approaches to collision line broadening of polyatomic molecules: I. C2H2-Ar case. J Mol Spectrosc 2005, 233:60-67.
20. Ivanov S.V., Buzykin O.G. On the accuracy of classical, semiclassical and quantum methods in collision line broadening calculations: comparative analysis for C2H2-Ar, He systems. JQSRT 2010, 111:2341-2353.
21. Kouri D.J. in Atom-molecule collision theory: a guide for the experimentalist 1979, 301-358. Plenum, New York. R.B. Bernstein (Ed.).
22. Afzelius M., Bengtsson P.E., Bonamy J. Semiclassical calculations of collision line broadening in Raman spectra of N2 and CO mixtures. J Chem Phys 2004, 120:8616-8623.
23. Lynch R., Gamache R.R., Neshyba S.P. Fully complex implementation of Robert-Bonamy formalism: halfwidths and line shifts of H2O broadened by N2. J Chem Phys 1996, 105:5711-5721.
24. Gamache R.R., Lynch R., Plateaux JJ, Barbe A. Halfwidths and line shifts of water vapor broadened by CO2: measurements and complex Robert-Bonamy formalism calculations. JQSRT 1997, 57:485-496.
25. Babay A., Ibrahimi M., Lemaire V., Lemoine B., Rohart F., Bouanich J.P. Line frequency shifting in the 5 band of C2H2. JQSRT 1998, 59:195-202.
26. Arteaga S.W., Bejger C.M., Gerecke J.L., Hardwick J.L., Martin Z.T., Mayo J., et al. Line broadening and shift coefficients of acetylene at 1550nm. J Mol Spectrosc 2007, 243:253-266.
27. Ivanov S.V., Buzykin O.G. Classical calculation of self-broadening in N2 Raman spectra. Mol Phys 2008, 106:1291-1302.
28. Gamache R.R. Analytical evaluation of the Maxwell-Boltzmann velocity average in pressure-broadened half-width calculations. J Mol Spectrosc 2001, 208:79-86.
29. Varanasi P.J. Intensity and linewidth measurements in the 13.7γm fundamental bands of 12C2H2 and 12C13CH2 at planetary atmospheric temperatures. JQSRT 1992, 47:263-274.
30. Lambot D., Blanquet G., Walrand J., Bouanich J.P. Diode-laser measurements of H2-broadening coefficients in the 5 band of C2H2. J Mol Spectrosc 1991, 150:164-172.
31. Bouanich J.P., Walrand J., Blanquet G. Hydrogen-broadening coefficients in the 5 band of acetylene at low temperature. J Mol Spectrosc 2002, 216:266-270.
32. Green S. Rotational excitation in collisions between two rigid rotors: alternate angular momentum coupling and pressure broadening of HCl by H2. Chem Phys Lett 1977, 47:119-122.
33. Roche C.F., Dickinson A.S., Hutson J.M. A failing of coupled-states calculations for inelastic and pressure-broadening cross sections: calculations on CO2-Ar. J Chem Phys 1999, 111:5824-5828.
34. Thibault F., Martinez R.Z., Domenech J.L., Bermejo D., Bouanich J.P. Raman and infrared linewidths of CO in Ar. J Chem Phys 2002, 117:2523-2531.
35. Martinez R.Z., Domenech J.L., Bermejo D., Thibault F., Bouanich J.P., Boulet C. Close coupling calculations for rotational relaxation of CO in argon. Accuracy of energy corrected sudden scaling procedures and comparison with experimental data. J Chem Phys 2003, 119:10563-10574.
36. Smith E.W., Giraud M., Cooper J. A semiclassical theory for spectral line broadening in molecules. J Chem Phys 1976, 65:1256-1267.
37. Thibault F., Calil B., Boissoles J., Launay J.M. Experimental and theoretical CO2-He pressure broadening cross sections. Phys Chem Chem Phys 2000, 2:5404-5410.
38. Buldyreva J., Nguyen L. On the role of the trajectory modelling in the C2H2 infrared line-broadening computation. Mol Phys 2004, 102:1523-1535.
39. Buldyreva J., Bonamy J., Weikl M.C., Beyrau F., Seeger T., Leipertz A., et al. Linewidths modelling of C2H2-N2 mixtures tested by rotational CARS measurements. J Raman Spectrosc 2006, 37:647-654.
40. Cappelletti D., Vechiocattivi F., Pirani F., Heck E.L., Dickinson A.S. An intermolecular potential for nitrogen from a multi-property analysis. Mol Phys 1998, 93:485-499.
41. Ma Q., Tipping R.H., Boulet C. Irreducible correlation functions of the matrix in the coordinate representation: application in calculating Lorentzian half-widths and shifts. J Chem Phys 2006, 124:014109-1-014109-13.
42. Ma Q., Tipping R.H., Boulet C. Modification of the Robert-Bonamy formalism in calculating Lorentzian half-widths and shifts. JQSRT 2007, 103:588-596.
43. 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.
44. Ma Q., Tipping R.H., Gamache R.R. Uncertainties associated with theoretically calculated N2-broadened half-widths of H2O lines. Mol Phys 2010, 108:2225-2252.