Exact quantum scattering calculations of transport properties for the H2O-H system

Journal of Chemical Physics

Volumn 139, Issue 19, 2013, 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

CONNECTED TRIPLES; COUPLED-CLUSTER METHODS; EQUILIBRIUM GEOMETRIES; HYDROGEN ATOMS; LENNARD JONES; QUANTUM SCATTERING; RADIAL CUTS;

ATOMS; LENNARD-JONES POTENTIAL; QUANTUM CHEMISTRY; SCATTERING;

TRANSPORT PROPERTIES;

EID: 84903368517     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4829681     Document Type: Article

References (55)

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. L. Monchick and S. Green, J. Chem. Phys. 63, 2000 (1975). 10.1063/1.431536
3. J. M. Hutson and F. R. W. McCourt, J. Chem. Phys. 80, 1135 (1984). 10.1063/1.446843
4. G. C. Maitland, M. Mustafa, W. A. Wakeham, and F. R. W. McCourt, Mol. Phys. 61, 359 (1987). 10.1080/00268978700101191
5. F. R. W. McCourt, V. Vesovic, W. A. Wakeham, A. S. Dickinson, and M. Mustafa, Mol. Phys. 72, 1347 (1991). 10.1080/00268979100100951
6. F. A. Gianturco, N. Sanna, and S. Serna, J. Chem. Phys. 97, 6720 (1992). 10.1063/1.463678
7. F. R. W. McCourt, M. A. Ter Horst, E. L. Heck, and A. S. Dickinson, Mol. Phys. 100, 3893 (2002). 10.1080/0026897021000018376
8. P. Middha, B. H. Yang, and H. Wang, Proc. Combust. Inst. 29, 1361 (2002). 10.1016/S1540-7489(02)80167-5
9. P. Middha and H. Wang, Combust. Theory Modell. 9, 353 (2005). 10.1080/13647830500098431
10. P. J. Dagdigian and M. H. Alexander, J. Chem. Phys. 137, 094306 (2012). 10.1063/1.4748141
11. P. J. Dagdigian and M. H. Alexander, J. Chem. Phys. 138, 164305 (2013). 10.1063/1.4801789
12. J. R. Stallcop, H. Partridge, S. P. Walsh, and E. Levin, J. Chem. Phys. 97, 3431 (1992). 10.1063/1.463956
13. J. R. Stallcop, H. Partridge, and E. Levin, Chem. Phys. Lett. 254, 25 (1996). 10.1016/0009-2614(96)00285-0
14. J. R. Stallcop, H. Partridge, and E. Levin, Phys. Rev. A 53, 766 (1996). 10.1103/PhysRevA.53.766
15. J. R. Stallcop, E. Levin, and H. Partridge, J. Thermophys. Heat Transfer 12, 514 (1998). 10.2514/2.6370
16. G. Chałasiński and M. M. Szczȩśniak, Chem. Rev. 100, 4227 (2000). 10.1021/cr990048z
17. K. Patkowski, J. Chem. Phys. 138, 154101 (2013). 10.1063/1.4800981
18. L. Ma, M. H. Alexander, and P. J. Dagdigian, J. Chem. Phys. 134, 154307 (2011). 10.1063/1.3575200
19. L. Ma, M. H. Alexander, and P. J. Dagdigian, J. Chem. Phys. 136, 224306 (2012). 10.1063/1.4729050
20. J. O. Hirschfelder, C. F. Curtiss, and R. B. Bird, Molecular Theory of Gases and Liquids (Wiley, New York, 1954).
21. Q. Zhang, N. Sabelli, and V. Buch, J. Chem. Phys. 95, 1080 (1991). 10.1063/1.461136
22. J. K. Park, B. G. Kim, and I. S. Koo, Chem. Phys. Lett. 356, 63 (2002). 10.1016/S0009-2614(02)00308-1
23. D. L. Baulch, C. J. Cobos, R. A. Cox, C. Esser, P. Frank, Th. Just, J. A. Kerr, M. J. Pilling, J. Troe, R. W. Walker, and J. Warnatz, J. Phys. Chem. Ref. Data 21, 411 (1992). 10.1063/1.555908
24. M. Brouard, I. Burak, D. M. Joseph, G. A. J. Markillie, D. Minayev, P. O'Keefe, and C. Vallance, J. Chem. Phys. 114, 6690 (2001). 10.1063/1.1356008
25. M. Brouard, I. Burak, D. Minayev, P. O'Keefe, C. Vallance, F. J. Aoiz, L. Bañares, J. F. Castillo, D. H. Zhang, and M. A. Collins, J. Chem. Phys. 118, 1162 (2003). 10.1063/1.1528896
26. M. Brouard, I. Burak, S. Marinakis, D. Minayev, P. O'Keefe, C. Vallance, F. J. Aoiz, L. Bañares, J. F. Castillo, D. H. Zhang, D. Xie, M. Yang, S.-Y. Lee, and M. A. Collins, Phys. Rev. Lett. 90, 093201 (2003). 10.1103/PhysRevLett.90.093201
27. F. F. Crim, M. C. Hsiao, J. L. Scott, A. Sinha, and R. L. Vander Wal, Philos. Trans. R. Soc. London, Ser. A 332, 259 (1990). 10.1098/rsta.1990.0113
28. M. J. Bronikowski, W. R. Simpson, B. Girad, and R. N. Zare, J. Chem. Phys. 97, 2204 (1993). 10.1021/j100112a022
29. I. W. M. Smith and F. F. Crim, Phys. Chem. Chem. Phys. 4, 3543 (2002). 10.1039/b200985b
30. R. P. A. Bettens, M. A. Collins, M. J. T. Jordan, and D. Zhang, J. Chem. Phys. 112, 10162 (2000). 10.1063/1.481657
31. M. Yang, D. H. Zhang, M. A. Collins, and S.-Y. Lee, J. Chem. Phys. 115, 174 (2001). 10.1063/1.1372335
32. B. Jiang, D. Xie, and D. Guo, J. Chem. Phys. 135, 084112 (2011). 10.1063/1.3626525
33. B. Fu and D. H. Zhang, J. Chem. Phys. 138, 184308 (2013). 10.1063/1.4803695
34. L. Monchick, K. S. Yun, and E. A. Mason, J. Chem. Phys. 39, 654 (1963). 10.1063/1.1734304
35. F. R. W. McCourt, J. J. M. Beenakker, W. E. Köhler, and I. Kuščer, Nonequilibrium Phenomena in Polyatomic Gases (Clarendon Press, Oxford, 1990).
36. J. M. Blatt and L. C. Biedenharn, Rev. Mod. Phys. 24, 258 (1952). 10.1103/RevModPhys.24.258
37. A. M. Arthurs and A. Dalgarno, Proc. R. Soc. London Ser. A 256, 540 (1960). 10.1098/rspa.1960.0125
38. A. R. Edmonds, Angular Momentum in Quantum Mechanics (Princeton University Press, Princeton, 1960).
39. R. N. Zare, Angular Momentum (Wiley, New York, 1988).
40. P. J. Dagdigian and M. H. Alexander, Mol. Phys. 108, 1159 (2010). 10.1080/00268971003667440
41. E. M. Mas and K. Szalewicz, J. Chem. Phys. 104, 7606 (1996). 10.1063/1.471469
42. H.-J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schütz, MOLPRO, version 2010.1, a package of ab initio programs, 2010, see http://www.molpro.net.
43. C. Hampel, K. A. Petersen, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992). 10.1016/0009-2614(92)86093-W
44. M. Deegan and P. J. Knowles, Chem. Phys. Lett. 227, 321 (1994). 10.1016/0009-2614(94)00815-9
45. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
46. F.-M. Tao and Y.-K. Pan, J. Chem. Phys. 97, 4989 (1992). 10.1063/1.463852
47. H. Koch, B. Fernandez, and O. Christiansen, J. Chem. Phys. 108, 2784 (1998). 10.1063/1.475669
48. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970). 10.1080/00268977000101561
49. K. Patkowski, T. Korona, R. Moszynski, B. Jeziorski, and K. Szalewicz, J. Mol. Struct.: THEOCHEM 591, 231 (2002). 10.1016/S0166-1280(02)00244-0
50. A. W. Jasper and J. A. Miller, Combust. Flame (unpublished).
51. 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, and P. J. Dagdigian and others. More information and/or a copy of the code can be obtained from the website http://www2.chem.umd.edu/groups/alexander/hibridon.
52. H. W. Kroto, Molecular Rotation Spectra (Dover, New York, 1992).
53. Chem-PRO (Reaction Design, San Diego, CA, USA, 2008), Input Manual.
54. M. Traini, Eur. J. Phys. 17, 30 (1996). 10.1088/0143-0807/17/1/006
55. P. Paul and J. Warnatz, Proc. Combust. Inst. 27, 495 (1998). 10.1016/S0082-0784(98)80439-6