Exact quantum scattering calculation of transport properties for free radicals: OH(X 2Π)-helium

Journal of Chemical Physics

Volumn 137, Issue 9, 2012, Pages

  Dagdigian, Paul J ^a   Alexander, Millard H ^b  

^a JOHNS HOPKINS UNIVERSITY   (United States)

^b Bldg 142   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO POTENTIAL ENERGY SURFACE; COLLISION INTEGRAL; EXPERIMENTAL MEASUREMENTS; EXPERIMENTAL VALUES; LENNARD JONES; OPEN-SHELL; QUANTUM SCATTERING;

CALCULATIONS; DIFFUSION; FREE RADICALS; HELIUM; QUANTUM CHEMISTRY; TRANSPORT PROPERTIES;

LENNARD-JONES POTENTIAL;

EID: 84866138265     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4748141     Document Type: Article

References (42)

1. N. J. Brown, L. A. J. Bastien, and P. N. Price, Prog. Energy Combust. Sci. 37, 565 (2011). 10.1016/j.pecs.2010.12.001
2. A. V. Ivanov, S. Trakhtenberg, A. K. Bertram, Y. M. Gershenzon, and M. J. Molina, J. Phys. Chem. A 111, 1632 (2007). 10.1021/jp066558w (Pubitemid 46447531)
3. N. J. Brown and K. L. Revzan, Int. J. Chem. Kinet. 37, 538 (2005). 10.1002/kin.20107 (Pubitemid 41423789)
4. T. R. Marrero and E. A. Mason, J. Phys. Chem. Ref. Data 1, 3 (1972). 10.1063/1.3253094
5. J. R. Stallcop, H. Partridge, and E. Levin, Chem. Phys. Lett. 254, 25 (1996). 10.1016/0009-2614(96)00285-0
6. J. R. Stallcop, H. Partridge, and E. Levin, Phys. Rev. A 53, 766 (1996). 10.1103/PhysRevA.53.766
7. J. R. Stallcop, E. Levin, and H. Partridge, J. Thermophys. Heat Transfer 12, 514 (1998). 10.2514/2.6370
8. J. R. Stallcop, H. Partridge, and E. Levin, Phys. Rev. A 62, 062709 (2000). 10.1103/PhysRevA.62.062709 (Pubitemid 32076662)
9. J. R. Stallcop, H. Partridge, A. Pradhan, and E. Levin, J. Thermophys. Heat Transfer 14, 480 (2000). 10.2514/2.6570
10. L. Monchick and S. Green, J. Chem. Phys. 63, 2000 (1975). 10.1063/1.431536
11. G. C. Maitland, M. Mustafa, W. A. Wakeham, and F. R. W. McCourt, Mol. Phys. 61, 359 (1987). 10.1080/00268978700101191
12. G. Chalasinski and M. M. Szczesniak, Chem. Rev. 100, 4227 (2000). 10.1021/cr990048z (Pubitemid 32067768)
13. P. J. Dagdigian, in The Chemical Dynamics and Kinetics of Small Radicals, Part I, edited by, K. Liu, and, A. F. Wagner, (World Scientific, Singapore, 1995), p. 315.
14. A. Schiffman and D. W. Chandler, Int. Rev. Phys. Chem. 14, 371 (1995). 10.1080/01442359509353315
15. K. M. Hickson, C. M. Sadowski, and I. W. M. Smith, Phys. Chem. Chem. Phys. 4, 5613 (2002). 10.1039/b207549k
16. L. Scharfenberg, J. Kos, P. J. Dagdigian, M. H. Alexander, G. Meijer, and S. Y. T. van de Meerakker, Phys. Chem. Chem. Phys. 12, 10660 (2010). 10.1039/c004422a
17. J. J. Kay, G. Paterson, M. L. Costen, K. E. Strecker, K. G. McKendrick, and D. W. Chandler, J. Chem. Phys. 134, 091101 (2011). 10.1063/1.3563016
18. R. G. Remorov, V. M. Grigorieva, A. V. Ivanov, J.-P. Sawerysyn, and Y. M. Gershenzon, in Proceedings of the 13th International Symposium on Gas Kinetics, Dublin, Ireland (1996), p. 417.
19. A. K. Bertram, A. V. Ivanov, M. Hunter, L. T. Molina, and M. J. Molina, J. Phys. Chem. A 105, 9415 (2001). 10.1021/jp0114034
20. Y. Liu, A. V. Ivanov, and M. J. Molina, Geophys. Res. Lett. 36, L03816, doi: 10.1029/2008GL036170 (2009).
21. H.-S. Lee, A. B. McCoy, R. R. Toczylowski, and S. M. Cybulski, J. Chem. Phys. 113, 5736 (2000). 10.1063/1.1290605
22. P. J. Dagdigian and M. H. Alexander, J. Chem. Phys. 130, 164315 (2009). 10.1063/1.3119978
23. M. Kirste, L. Scharfenberg, J. Kos, F. Lique, M. H. Alexander, G. Meijer, and S. Y. T. van de Meerakker, Phys. Rev. A 82, 042717 (2010). 10.1103/PhysRevA.82.042717
24. M. H. Alexander, Chem. Phys. 92, 337 (1985). 10.1016/0301-0104(85)85029-1
25. J. O. Hirschfelder, C. F. Curtiss, and R. B. Bird, Molecular Theory of Gases and Liquids (Wiley, New York, 1954).
26. L. Monchick, K. S. Yun, and E. A. Mason, J. Chem. Phys. 39, 654 (1963). 10.1063/1.1734304
27. F. R. W. McCourt, J. J. M. Beenakker, W. E. Köhler, and I. Kuščer, Nonequilibrium Phenomena in Polyatomic Gases (Clarendon, Oxford, 1990).
28. G. A. Parker and R. T Pack, J. Chem. Phys. 68, 1585 (1978). 10.1063/1.435927
29. J. M. Blatt and L. C. Biedenharn, Rev. Mod. Phys. 24, 258 (1952). 10.1103/RevModPhys.24.258
30. A. M. Arthurs and A. Dalgarno, Proc. R. Soc. London Ser. A 256, 540 (1960). 10.1098/rspa.1960.0125
31. A. R. Edmonds, Angular Momentum in Quantum Mechanics (Princeton University Press, Princeton, 1960).
32. R. N. Zare, Angular Momentum (Wiley, New York, 1988).
33. J. Kos, F. Lique, and M. H. Alexander, Chem. Phys. Lett. 445, 12 (2007). 10.1016/j.cplett.2007.07.035 (Pubitemid 47285096)
34. K. Schreel, J. Schleipen, A. Eppink, and J. J. ter Meulen, J. Chem. Phys. 99, 8713 (1993). 10.1063/1.465595
35. HIBRIDON is a package of programs for the time-independent quantum treatment of inelastic collisions and photodissociation written by M. H. Alexander, D. E. Manolopoulos, H.-J. Werner, B. Follmeg, Q. Ma, and P. J. Dagdigian, with contributions by P. F. Vohralik, D. Lemoine, G. Corey, R. Gordon, B. Johnson, T. Orlikowski, A. Berning, A. Degli-Esposti, C. Rist, B. Pouilly, G. van der Sanden, M. Yang, F. de Weerd, S. Gregurick, F. Lique, and J. Kos. See http://www2.chem.umd.edu/groups/alexander/hibridon/hib43 for more information andor a copy of the code.
36. G. Herzberg, Molecular Structure and Molecular Structure. I. Spectra of Diatomic Molecules (D. Van Nostrand, Princeton, 1950).
37. J. M. Brown, J. T. Hougen, K.-P. Hiber, J. W. C. Johns, I. Kopp, H. Lefebvre-Brion, A. J. Merer, D. A. Ramsay, J. Rostas, and R. N. Zare, J. Mol. Spectrosc. 55, 500 (1975). 10.1016/0022-2852(75)90291-X
38. M. S. Child, Molecular Collision Theory (Academic, London, 1974).
39. M. Klein and F. J. Smith, J. Res. Natl. Bur. Stand. 72A, 359 (1968).
40. S. K. Kim and J. Ross, J. Chem. Phys. 46, 818 (1967). 10.1063/1.1840751
41. R. Cambi, R. P. Andre, D. Cappelleti, G. Liuti, and F. Pirani, J. Chem. Phys. 95, 1852 (1991). 10.1063/1.461035
42. L. A. J. Bastien, P. N. Price, and N. J. Brown, Int. J. Chem. Kinet. 42, 713 (2010). 10.1002/kin.20521