On the accuracy of classical, semiclassical and quantum methods in collision line broadening calculations: Comparative analysis for C2H2-Ar, He systems

Journal of Quantitative Spectroscopy and Radiative Transfer

Volumn 111, Issue 15, 2010, Pages 2341-2353

  Ivanov, Sergey V ^a   Buzykin, Oleg G ^b  

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

^b CENTRAL AEROHYDRODYNAMIC INSTITUTE TSAGI   (Russian Federation)

Author keywords

Acetylene; Classical; Collisional line broadening; Half widths; Semiclassical and quantum methods; Trajectory calculations

Indexed keywords

AB INITIO; AB INITIO POTENTIAL ENERGY SURFACE; CLASSICAL METHODS; CLOSE COUPLING; COLLISION BROADENING; COMPARATIVE ANALYSIS; COMPARATIVE STUDIES; COUPLED STATE; EXPERIMENTAL DATA; HALF-WIDTHS; IDENTICAL CONDITIONS; ISOTROPIC TRAJECTORIES; LINE BROADENING; QUANTUM METHODS; QUANTUM-MECHANICAL CALCULATION; ROTATIONAL CONSTANTS; ROTATIONAL QUANTUM NUMBERS; SEMICLASSICAL METHODS; TRAJECTORY CALCULATIONS;

ACETYLENE; ARGON; LIGHTING; QUANTUM CHEMISTRY; QUANTUM THEORY;

TRAJECTORIES;

ACCURACY ASSESSMENT; ACETYLENE; ARGON; COMPARATIVE STUDY; EXPERIMENTAL STUDY; HELIUM; MOLECULAR ANALYSIS; POTENTIAL ENERGY; QUANTUM MECHANICS; SURFACE ENERGY;

EID: 77955427516     PISSN: 00224073     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jqsrt.2010.04.031     Document Type: Article

References (47)

1. Buldyreva JV. Recent developments in spectral lineshape modelling of atmospheric gases. In: XVI symposium on high resolution molecular spectroscopy (HighRus-2009), Lake Baikal, Listvyanka, Russia, July 5-10, 2009.
2. 2-He gas mixtures. J Chem Phys 1973, 58:5422-5433.
3. z-conserving coupled states approximation. J Chem Phys 1974, 60:2488-2499.
4. Neilsen W.B., Gordon R.G. On a semiclassical study of molecular collisions. I. General method. J Chem Phys 1973, 58:4131-4148.
5. Neilsen W.B., Gordon R.G. On a semiclassical study of molecular collisions. II. Application to HCl-argon. J Chem Phys 1973, 58:4149-4170.
6. Smith E.W., Giraud M., Cooper J. A semiclassical theory for spectral line broadening in molecules. J Chem Phys 1976, 65:1256-1267.
7. Anderson P.W. Pressure broadening in the microwave and infra-red region. Phys Rev 1949, 76:647-661.
8. Tsao C.J., Curnutte B. Line-widths of pressure-broadened spectral lines. JQSRT 1962, 2:41-91.
9. Robert D., Bonamy J. Short range force effects in semiclassical molecular line broadening calculations. J Phys (Paris) 1979, 10:923-943.
10. Starikov V.I., Lavrentieva N.N. Collisional broadening and shifting of spectral line of atmospheric molecules 2006, Publishing House of the IAO SB RAS, Tomsk.
11. 2. J Chem Phys 1996, 105:5711-5721.
12. 2 rovibrational Raman linewidths at temperatures below 300K. JQSRT 1999, 62:321-343.
13. Buldyreva J., Benec'h S., Chrysos M. Infrared nitrogen-perturbed NO line-widths in a temperature range of atmospheric interest: an extension of the exact trajectory model. Phys Rev A 2000, 63(012708):1-14.
14. 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):1-10.
15. Gordon R.G. Theory of the width and shift of molecular spectral lines in gases. J Chem Phys 1966, 44:3083-3089.
16. Gordon R.G. Semiclassical theory of spectra and relaxation in molecular gases. J Chem Phys 1966, 45:1649-1655.
17. 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.
18. 2-Ar case. J Mol Spectrosc 2005, 233:60-67.
19. 2-He case. J Mol Spectrosc 2006, 239:101-107.
20. 2 Raman spectra. Mol Phys 2008, 106:1291-1302.
21. 2: comparison with scattering and spectroscopic experiments. J Chem Phys 1996, 105:10462-10471.
22. 2 complex. J Chem Phys 1995, 102:8385-8397.
23. 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.
24. Edmonds A.R. Angular momentum in quantum mechanics 1957, Princeton University Press, Princeton, NJ.
25. Brink D.M., Satchler G.R. Angular momentum 1968, Clarendon Press, Oxford.
26. Merzbacher E. Quantum mechanics 1970, Wiley International, New York, [Chapter 18]. 2nd ed.
27. Landau L.D., Lifshitz E.M. Course of theoretical physics. In: Berestetskii VB, Lifshitz EM, Pitaevskii L, editors. Quantum electrodynamics 1982, 2nd ed. vol. IV. Butterworth-Heinemann, Oxford.
28. Pechukas P., Light J.C. On the exponential form of time-displacement operators in quantum mechanics. J Chem Phys 1966, 44:3897-3912.
29. Arnold V.I. Ordinary differential equations 1978, MIT Press.
30. Hutson J.M. Classical path methods for lineshape cross sections. Status and future developments in transport properties 1992, 57-72. Kluwer Academic Publishers. W.A. Wakeham (Ed.).
31. Hutson J.M., Howard B.J. The intermolecular potential energy surface of Ar·HCl. Mol Phys 1981, 43:493-516.
32. Magnus W. On the exponential solution of differential equations for a linear operator. Commun Pure Appl Math 1954, 7:649-673.
33. Boulet C., Robert D. Rare gas pressure shifts of vibration-rotation lines of diatomic molecules. Chem Phys Lett 1978, 60:162-168.
34. Boulet C., Robert D., Galatry L. Shifts of the vibration-rotation absorption lines of diatomic molecules perturbed by diatomic polar molecules. A theoretical analysis. J Chem Phys 1976, 65:5302-5314.
35. Abramowitz M, Stegun IA. Handbook of mathematical functions with formulas, graphs and mathematical tables. National Bureau of Standards, Applied mathematic series, Washington, 1964. p. 687.
36. Pattengill M.D. On the use of body-fixed coordinates in classical scattering calculations: planar trajectory approximation for rotational excitation. J Chem Phys 1977, 66:5042-5045.
37. Gear C.W. Numerical initial value problems in ordinary differential equations 1971, Prentice-Hall, Englewood Cliffs, NJ.
38. Goldflam R., Green S., Couri D.J. Infinite order sudden approximation for rotational energy transfer in gaseous mixtures. J Chem Phys 1977, 67:4149-4161.
39. 5 band of acetylene at room and low temperatures. J Mol Spectrosc 2003, 219:98-104.
40. 2 band of acetylene. J Mol Spectrosc 2004, 225:48-54.
41. 2 collisions: theory and experiment. J Chem Phys 1999, 111:2519-2531.
42. 2 lines and their temperature dependence. J Mol Spectrosc 2005, 234:286-288.
43. 2. J Mol Spectrosc 1984, 107:241-249.
44. 2 in collision with Kr and He. JQSRT 1991, 46:317-324.
45. 2 at planetary atmospheric temperatures. JQSRT 1992, 47:263-274.
46. 2 at low temperatures. J Mol Spectrosc 2001, 210:1-7.
47. 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.