Mixed quantum-classical theory for the collisional energy transfer and the rovibrational energy flow: Application to ozone stabilization

Journal of Chemical Physics

Volumn 134, Issue 14, 2011, Pages

  Ivanov, Mikhail V ^a   Babikov, Dmitri ^a  

^a MARQUETTE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CLASSICAL TRAJECTORIES; COLLISIONAL ENERGY TRANSFER; GRID MAPPING; PERMUTATION SYMMETRY; QUANTUM-CLASSICAL; REDUCED DIMENSIONALITY; RO-VIBRATIONAL ENERGIES; ROTATIONAL MOTION; SCATTERING REGIME; SCATTERING RESONANCE; TOTAL ENERGY; TRANSLATIONAL DEGREES OF FREEDOMS; VAN DER WAALS; VIBRATIONAL MOTIONS; VIBRATIONAL STATE; ZERO-POINT ENERGIES;

DEGREES OF FREEDOM (MECHANICS); ENERGY TRANSFER; OZONE; STABILIZATION; VAN DER WAALS FORCES;

MOLECULES;

EID: 79954613974     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3576103     Document Type: Article

References (110)

1. A. W. Jasper and J. A. Miller, J. Phys. Chem. A 113, 5612 (2009). 10.1021/jp900802f
2. T. D. Sechler, L. P. Dempsey, and M. I. Lester, J. Phys. Chem. A 113, 8845 (2009). 10.1021/jp904978w
3. R. X. Fernandes, K. Luther, J. Troe, and V. G. Ushakov, Phys. Chem. Chem. Phys. 10, 4313 (2008). 10.1039/b804553d
4. V. Bernshtein and I. Oref, Isr. J. Chem. 47, 205 (2008). 10.1560/IJC.47.2.205
5. D. K. Havey, Q. Liu, Z. Li, M. Elioff, and A. S. Mullin, J. Phys. Chem. A 111, 13321 (2007). 10.1021/jp076023i
6. D. K. Havey, J. Du, and A. S. Mullin, J. Phys. Chem. A 114, 1569 (2010). 10.1021/jp908934j
7. L. P. Dempsey, T. D. Sechler, C. Murray, and M. I. Lester, J. Phys. Chem. A 113, 6851 (2009). 10.1021/jp902935c
8. V. Bernshtein and I. Oref, J. Chem. Phys. 125, 133105 (2006). 10.1063/1.2207608 (Pubitemid 44522315)
9. C.-L. Liu, H. C. Hsu, J.-J. Lyu, and C.-K. Ni, J. Chem. Phys. 123, 131102 (2005). 10.1063/1.2062167 (Pubitemid 41434689)
10. J. R. Barker, Int. J. Chem. Kinet. 41, 748 (2009). 10.1002/kin.20447
11. D. M. Golden and J. R. Barker, Combust. Flame 158, 602 (2011). 10.1016/S1049-250X(05)80006-0
12. C. A. Michaels, A. S. Mullin, J. Park, J. Z. Chou, and G. W. Flynn J. Chem. Phys. 108, 2744 (1998). 10.1063/1.475666
13. E. T. Sevy, S. M. Rubin, Z. Lin, and G. W. Flynn, J. Chem. Phys. 113, 4912 (2000). 10.1063/1.1289247
14. A. S. Mullin, C. A. Michaels, and G. W. Flynn, J. Chem. Phys. 102, 6032 (1995). 10.1063/1.469338
15. Z. Zhu and R. A. Marcus, J. Chem. Phys. 129, 214106 (2008). 10.1063/1.3026605
16. M. Ivanov and R. Schinke, J. Chem. Phys. 122, 234318 (2005). 10.1063/1.1927526 (Pubitemid 41100416)
17. A. L. Brunsvold, D. J. Garton, T. K. Minton, D. Troya, and G. C. Schatz, J. Chem. Phys. 121, 11702 (2004). 10.1063/1.1815271 (Pubitemid 40044273)
18. N. J. Brown and J. A. Miller, J. Chem. Phys. 80, 5568 (1984). 10.1063/1.446621
19. T. Lenzer, K. Luther, K. Reihs, and A. C. Symonds, J. Chem. Phys. 112, 4090 (2000). 10.1063/1.480958
20. G. Czakó, A. L. Kaledin, and J. M. Bowman, J. Chem. Phys. 132, 164103 (2010). 10.1063/1.3417999
21. J. M. Bowman, B. Gazdy, and Q. Sun, J. Chem. Phys. 91, 2859 (1989). 10.1063/1.456955
22. W. H. Miller, W. L. Hase, and C. L. Darling, J. Chem. Phys. 91, 2863 (1989). 10.1063/1.456956
23. Y. Q. Gao and R. A. Marcus, Science 293, 259 (2001); 10.1126/science. 1058528 (Pubitemid 32694734)
24. See also technical comment: C. Janssen and R. A. Marcus, Science 294, 951a (2001). 10.1126/science.294.5544.951a
25. Y. Q. Gao and R. A. Marcus, J. Chem. Phys. 116, 137 (2002). 10.1063/1.1415448 (Pubitemid 34063745)
26. C. W. McCurdy and W. H. Miller, J. Chem. Phys. 67, 463 (1977). 10.1063/1.434890
27. D. Babikov, R. B. Walker, and R. T Pack, J. Chem. Phys. 117, 8613 (2002). 10.1063/1.1513457 (Pubitemid 35465614)
28. T. Xie and J. M. Bowman, Chem. Phys. Lett. 412, 131 (2005). 10.1016/j.cplett.2005.06.111 (Pubitemid 41085100)
29. J. Qi and J. M. Bowman, J. Chem. Phys. 109, 1734 (1998). 10.1063/1.476747 (Pubitemid 128678042)
30. B. Pan and J. M. Bowman, J. Chem. Phys. 103, 9661 (1995). 10.1063/1.469981
31. Z. Bačić, J. D. Kress, G. A. Parker, and R. T. Pack, J. Chem. Phys. 92, 2344 (1990). 10.1063/1.457976
32. R. T. Pack, E. A. Butcher, and G. A. Parker, J. Chem. Phys. 102, 5998 (1995). 10.1063/1.469334
33. B. Kendrick and R. T. Pack, J. Chem. Phys. 104, 7502 (1996). 10.1063/1.471461
34. B. Kendrick and R. T. Pack, J. Chem. Phys. 106, 3519 (1997). 10.1063/1.473449
35. S. Y. Lin, Hua Guo, P. Honvault, C. Xu, and D. Xie, J. Chem. Phys. 128, 014303 (2008). 10.1063/1.2812559
36. Z. Sun, L. Liu, S. Y. Lin, R. Schinke, H. Guo, and D. H. Zhang, PNAS 107, 555 (2010). 10.1073/pnas.0911356107
37. K. M. Christoffel and J. M. Bowman J. Chem. Phys. 112, 4496 (2000). 10.1063/1.481012
38. G. C. Schatz and G. Lendvay, J. Chem. Phys. 106, 3548 (1997). 10.1063/1.473451
39. D. Charlo and D. C. Clary, J. Chem. Phys. 117, 1660 (2002). 10.1063/1.1485069 (Pubitemid 34923915)
40. D. Charlo and D. C. Clary, J. Chem. Phys. 120, 2700 (2004). 10.1063/1.1635361
41. M. V. Ivanov, S. Yu. Grebenshchikov, and R. Schinke, J. Chem. Phys. 130, 174311 (2009). 10.1063/1.3126247
42. M. V. Ivanov and R. Schinke, Mol. Phys. 108, 259 (2010). 10.1080/00268970903397256
43. K. J. McCann and M. R. Flannery, J. Chem. Phys. 63, 4695 (1975). 10.1063/1.431255
44. A. E. DePristo, J. Chem. Phys. 78, 1237 (1983). 10.1063/1.444915
45. G. D. Billing, Comp. Phys. Rep. 1, 237 (1984). 10.1016/0167-7977(84) 90006-6
46. M. Sizun, F. Aguillon, V. Sidis, V. Zenevich, G. D. Billing, and N. Markovi, Chem. Phys. 209, 327 (1996). 10.1016/0301-0104(96)00101-2 (Pubitemid 126123403)
47. F. Aguillon, V. Sidis, and J. P. Gauyacq, J. Chem. Phys. 95, 1020 (1991). 10.1063/1.461181
48. M. Sizun and F. Aguillon, Chem. Phys. 226, 47 (1998). 10.1016/S0301-0104(97)00284-X (Pubitemid 128016099)
49. G. S. Whittier and J. C. Light, J. Chem. Phys. 110, 4280 (1999). 10.1063/1.478291
50. D. Babikov, F. Aguillon, M. Sizun, and V. Sidis, Phys. Rev. A 59, 330 (1999). 10.1103/PhysRevA.59.330
51. R. T. Pack, J. Chem. Phys. 60, 633 (1974). 10.1063/1.1681085
52. C. Janssen, J. Guenther, K. Mauersberger, and D. Krankowsky, Phys. Chem. Chem. Phys. 3, 4718 (2001). 10.1039/b107171h (Pubitemid 33042786)
53. M. H. Thiemens, Science 283, 341 (1999). 10.1126/science.283.5400.341 (Pubitemid 29045279)
54. K. Mauersberger, D. Krankowsky, C. Janssen, and R. Schinke, Adv. At. Mol. Opt. Phys. 50, 1 (2005).
55. D. Babikov, B. Kendrick, R. B. Walker, R. Schinke, and R. T. Pack, Chem. Phys. Let. 372, 686 (2003). 10.1016/S0009-2614(03)00479-2 (Pubitemid 36535666)
56. D. Babikov, B. Kendrick, R. B. Walker, R. T. Pack, P. Fleurat-Lesard, and R. Schinke, J. Chem. Phys. 118, 6298 (2003). 10.1063/1.1557936
57. D. Babikov, B. Kendrick, R. B. Walker, and R. T. Pack, J. Chem. Phys. 119, 2577 (2003). 10.1063/1.1587113
58. D. Babikov, J. Chem. Phys. 119, 6554 (2003). 10.1063/1.1604771
59. E. Vetoshkin and D. Babikov, J. Chem. Phys. 125, 24302 (2006). 10.1063/1.2213252 (Pubitemid 44079131)
60. E. Vetoshkin and D. Babikov, J. Chem. Phys. 127, 154312 (2007). 10.1063/1.2778432 (Pubitemid 351260763)
61. E. Vetoshkin and D. Babikov, Phys. Rev. Let. 99, 138301 (2007). 10.1103/PhysRevLett.99.138301 (Pubitemid 47480006)
62. J. Guenther, D. Krankowsky, and K. Mauersberger, Chem. Phys. Lett. 324, 31 (2000). 10.1016/S0009-2614(00)00550-9
63. H. Goldstein, Classical Mechanics (Addison-Wesley, Reading, MA, 1965).
64. S. Carter and N. C. Handy, Mol. Phys. 47, 1445 (1982). 10.1080/00268978200101082
65. S. Carter, N. C. Handy, and B. T. Sutcliffe, Mol. Phys. 49, 745 (1983). 10.1080/00268978300101521
66. S. Carter and N. C. Handy, Comput. Phys. Rep. 5, 117 (1986). 10.1016/0167-7977(86)90006-7
67. N. C. Handy, Mol. Phys. 61, 207 (1987). 10.1080/00268978700101081
68. J. Makarewicz, J. Phys. B 21, 1803 (1988). 10.1088/0953-4075/21/10/013
69. B. T. Sutcliffe and J. Tennyson, Mol. Phys. 58, 1053 (1986). 10.1080/00268978600101801
70. B. T. Sutcliffe and J. Tennyson, Int. J. Quantum Chem. 39, 183 (1991). 10.1002/qua.560390208
71. J. M. Bowman, Chem. Phys. Lett. 217, 36 (1994). 10.1016/0009-2614(93) E1328-E
72. J. Qi and J. M. Bowman, J. Chem. Phys. 105, 9884 (1996). 10.1063/1.472853
73. J. Qi and J. M. Bowman, J. Chem. Phys. 107, 9960 (1997). 10.1063/1.475299
74. S. Carter and J. M. Bowman, J. Chem. Phys. 108, 4397 (1998). 10.1063/1.475852
75. S. Skokov and J. Bowman, J. Chem. Phys. 110, 9789 (1999). 10.1063/1.478953
76. S. Zou, S. Skokov, and J. M. Bowman, J. Phys. Chem. A 105, 2423 (2001). 10.1021/jp003773i (Pubitemid 35372977)
77. D. Landau and E. M. Lifshitz, Mechanics (Pergamon, Oxford, 1976).
78. R. Siebert, R. Schinke, and M. Bittererová, Phys. Chem. Chem. Phys. 3, 1795 (2001). 10.1039/b102830h (Pubitemid 32686063)
79. R. Siebert, P. Fleurat-Lessard, R. Schinke, M. Bittererová, and S. C. Farantos, J. Chem. Phys. 116, 9749 (2002). 10.1063/1.1473664 (Pubitemid 34690627)
80. M. V. Ivanov, S. Yu. Grebenshchikov, and R. Schinke, J. Chem. Phys. 120, 10015 (2004). 10.1063/1.1712866
81. L. Jiang and D. Babikov, Chem. Phys. Lett. 474, 273 (2009). 10.1016/j.cplett.2009.04.082
82. R. B. Walker and E. F. Hayes, J. Phys. Chem. 87, 1255 (1983). 10.1021/j100230a031
83. R. B. Walker and E. F. Hayes, J. Phys. Chem. 88, 1194 (1984). 10.1021/j150650a036
84. R. B. Walker and E. Pollak, J. Chem. Phys. 83, 2851 (1985). 10.1063/1.449235
85. Q. Sun and J. M. Bowman, J. Phys. Chem. 94, 718 (1990). 10.1021/j100365a038
86. J. M. Bowman, A. F. Wagner, S. P. Walch, and T. H. Dunning, J. Chem. Phys. 81, 1739 (1984). 10.1063/1.447819
87. J. M. Bowman and A. F. Wagner, J. Chem. Phys. 86, 1967 (1987). 10.1063/1.452147
88. A. F. Wagner and J. M. Bowman, J. Chem. Phys. 86, 1976 (1987). 10.1063/1.452148
89. J. D. Kress and R. B. Walker, J. Chem. Phys. 100, 2728 (1994). 10.1063/1.466467
90. G. Nyman, D. C. Clary, and R. D. Levine, Chem. Phys. 191, 223 (1995). 10.1016/0301-0104(94)00368-K
91. D. Wang and J. M. Bowman, J. Chem. Phys. 101, 8646 (1994). 10.1063/1.468060
92. G. Nyman, J. Chem. Phys. 104, 6154 (1996). 10.1063/1.471281
93. T. Takayanagi, J. Chem. Phys. 104, 2237 (1996). 10.1063/1.470920
94. C. Clary and J. Palma, J. Chem. Phys. 106, 575 (1997). 10.1063/1.473397
95. J.-L. L. Garrec, B. R. Rowe, J. L. Queffelec, J. B. A. Mitchell, and D. C. Clary, J. Chem. Phys. 107, 1021 (1997). 10.1063/1.474431
96. G. Nyman, H.-G. Yu, and R. B. Walker, J. Chem. Phys. 109, 5896 (1998). 10.1063/1.477212 (Pubitemid 128674291)
97. V. Kokoouline, O. Dulieu, R. Kosloff, and F. Masnou-Seeuws, J. Chem. Phys. 110, 9865 (1999). 10.1063/1.478860
98. A. G. Borisov, J. Chem. Phys. 114, 7770 (2001). 10.1063/1.1358867 (Pubitemid 32486690)
99. Z. Sun, S.-Y. Lee, H. Guo, and D. H. Zhang, J. Chem. Phys. 130, 174102 (2009). 10.1063/1.3126363
100. S. Morisset, Ph.D Thesis: " Dynamique de la formation d'hydrogene moleculaire sur une poussiere interstellaire.," Universite de Paris XI U.F.R., Scientifique D'Orsay, 2005.
101. M. Lara, A. Aguado, M. Paniagua, and O. Roncero, J. Chem. Phys. 113, 1781 (2000). 10.1063/1.481982
102. R. Heather and H. Metiu, J. Chem. Phys. 86, 5009 (1987). 10.1063/1.452672
103. W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes (Cambridge University Press, Cambridge, England, 1989).
104. T. J. Park and J. C. Light, J. Chem. Phys. 85, 5870 (1986). 10.1063/1.451548
105. C. Leforestier, R. H. Bisseling, C. Cerjan, M. D. Feit, R. Friesner, A. Guldberg, A. Hammerich, G. Jolicard, W. Karrein, H.-D. Meyer, N. Lipkin, O. Roncero, and R. Kosloff, J. Comput. Phys. 94, 59 (1991). 10.1016/0021-9991(91) 90137-A
106. http://www.caam.rice.edu/software/ARPACK/; Y. Saad, Numerical Methods for Large Eigenvalue Problems (Manchester University Press, 1992).
107. S. Y. Grebenshchikov, R. Schinke, P. Fleurat-Lessard, and M. Joyeux, J. Chem. Phys. 119, 6512 (2003). 10.1063/1.1603737
108. H.-S. Lee and J. C. Light, J. Chem. Phys. 120, 5859 (2004). 10.1063/1.1691403
109. R. Schinke, S. Yu. Grebenshchikov, and M. V. Ivanov, Annu. Rev. Phys. Chem. 57, 625 (2006). 10.1146/annurev.physchem.57.032905.104542
110. E. Kamarchik, Y. Wang, and J. Bowman, J. Phys. Chem. A 113, 7556 (2009). 10.1021/jp901027g