Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations

Journal of Chemical Physics

Volumn 130, Issue 17, 2009, Pages

  Sun, Zhigang ^a,b   Lee, Soo Y ^b   Guo, Hua ^c   Zhang, Dong H ^a  

^a DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

^b NANYANG TECHNOLOGICAL UNIVERSITY   (Singapore)

^c UNIVERSITY OF NEW MEXICO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEBYSHEV; COST EFFECTIVES; DIFFERENTIAL CROSS SECTIONS; DYNAMIC CHARACTERISTICS; FAST REACTIONS; PACKET-BASED; PROPAGATION METHODS; REACTIVE SCATTERING DYNAMICS; REACTIVE SCATTERINGS; SECOND ORDERS; STATE INFORMATIONS; STATE REACTIONS; TIME-DEPENDENT WAVE PACKET METHODS; TWO PRODUCTS; WAVE-PACKET APPROACHES; WAVE-PACKET METHODS;

LIGHT SCATTERING; SCATTERING; WAVE PACKETS;

WAVES;

EID: 65549114132     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3126363     Document Type: Article

References (109)

1. J. Z. H. Zhang, Theory and Application of Quantum Molecular Dynamics (World Scientific, Singapore, 1999).
2. S. C. Althorpe and D. C. Clary, Annu. Rev. Phys. Chem. 0066-426X 54, 493 (2003). 10.1146/annurev.physchem.54.011002.103750
3. H. Tal-Ezer and R. Kosloff, J. Chem. Phys. 0021-9606 81, 3967 (1984). 10.1063/1.448136
4. M. D. Feit, J. A. Fleck, Jr., and A. Steiger, J. Comput. Phys. 0021-9991 47, 412 (1982). 10.1016/0021-9991(82)90091-2
5. J. A. Fleck, Jr., J. R. Morris, and M. D. Feit, Ann. Phys. 0003-3804 10, 129 (1976).
6. D. H. Zhang and J. Z. H. Zhang, J. Chem. Phys. 0021-9606 101, 3671 (1994). 10.1063/1.467551
7. M. Yang, D. H. Zhang, and S. -Y. Lee, J. Chem. Phys. 0021-9606 117, 9539 (2002). 10.1063/1.1524181
8. K. J. Yuan, Y. Cheng, X. H. Liu, S. Harich, and X. M. Yang, Phys. Rev. Lett. 0031-9007 96, 103202 (2006). 10.1103/PhysRevLett.96.103202
9. B. Fu and D. H. Zhang, J. Phys. Chem. A 1089-5639 111, 9516 (2007). 10.1021/jp073811z
10. Z. Sun, D. H. Zhang, C. Xu, S. Zhou, D. Xie, G. Lendvay, S. Y. Lee, S. -Y. Lin, and H. Guo, J. Am. Chem. Soc. 0002-7863 130, 114319 (2008).
11. Z. Sun, S. -Y. Lee, and D. H. Zhang, J. Phys. Chem. A 1089-5639 113, 4145 (2009). 10.1021/jp810512j
12. Y. Huang, D. J. Kouri, and D. K. Hoffman, Chem. Phys. Lett. 0009-2614 225, 37 (1994). 10.1016/0009-2614(94)00590-7
13. Y. Huang, D. J. Kouri, and D. K. Hoffman, J. Chem. Phys. 0021-9606 101, 10493 (1994). 10.1063/1.468481
14. W. Zhu, Y. Huang, D. J. Kouri, C. Chandler, and D. K. Hoffman, Chem. Phys. Lett. 0009-2614 217, 73 (1994). 10.1016/0009-2614(93)E1345-H
15. V. A. Mandelshtam, T. P. Grozdanov, and H. S. Taylor, J. Chem. Phys. 0021-9606 103, 10074 (1995). 10.1063/1.469910
16. V. A. Mandelshtam and H. S. Taylor, J. Chem. Phys. 0021-9606 107, 6756 (1997). 10.1063/1.475324
17. V. A. Mandelshtam and H. S. Taylor, J. Chem. Phys. 0021-9606 106, 5085 (1997). 10.1063/1.473554
18. R. Chen and H. Guo, J. Chem. Phys. 0021-9606 105, 1311 (1996). 10.1063/1.471997
19. R. Chen and H. Guo, J. Chem. Phys. 0021-9606 111, 464 (1999). 10.1063/1.479327
20. V. A. Mandelshtam and H. S. Taylor, J. Chem. Phys. 0021-9606 103, 2903 (1995). 10.1063/1.470477
21. V. A. Mandelshtam and H. S. Taylor, J. Chem. Phys. 0021-9606 102, 7390 (1995). 10.1063/1.469051
22. S. C. Althorpe, J. Chem. Phys. 0021-9606 114, 1601 (2001). 10.1063/1.1334866
23. S. K. Gray and G. G. Balint-Kurti, J. Chem. Phys. 0021-9606 108, 950 (1998). 10.1063/1.475495
24. S. Y. Lin and H. Guo, Phys. Rev. A 1050-2947 74, 022703 (2006). 10.1103/PhysRevA.74.022703
25. M. Hankel, S. C. Smith, R. J. Allan, S. K. Gray, and G. G. Balint-Kurti, J. Chem. Phys. 0021-9606 125, 164303 (2006). 10.1063/1.2358350
26. H. Guo, in Chemical Reaction Dynamics, edited by, A. Laganá, and, G. Lendvay, (Kluwer Academic, Dordrecht, 2004).
27. E. M. Goldfield and S. K. Gray, Adv. Chem. Phys. 0065-2385 136, 1 (2007). 10.1002/9780470175422.ch1
28. G. G. Balint-Kurti, Int. Rev. Phys. Chem. 0144-235X 27, 507 (2008). 10.1080/01442350802102379
29. S. C. Althorpe, Nature (London) 0028-0836 416, 67 (2002). 10.1038/416067a
30. S. Y. Lin and H. Guo, J. Phys. Chem. A 1089-5639 107, 7197 (2003). 10.1021/jp0302156
31. S. Y. Lin, L. Bañares, and H. Guo, J. Phys. Chem. A 1089-5639 111, 2376 (2007). 10.1021/jp0682715
32. S. Y. Lin, Z. G. Sun, H. Guo, D. H. Zhang, P. Honvault, D. Xie, and S. -Y. Lee, J. Phys. Chem. A 1089-5639 112, 602 (2008). 10.1021/jp7098637
33. S. Y. Lin and H. Guo, J. Chem. Phys. 0021-9606 129, 124311 (2008). 10.1063/1.2981063
34. R. Chen and H. Guo, J. Chem. Phys. 0021-9606 105, 3569 (1996). 10.1063/1.472228
35. G. -J. Kroes and D. Neuhauser, J. Chem. Phys. 0021-9606 105, 8690 (1996). 10.1063/1.472650
36. H. Guo, Rev. Comput. Chem. 1069-3599 25, 285 (2007). 10.1002/ 9780470189078.ch7
37. M. R. Wall and D. Neuhauser, J. Chem. Phys. 0021-9606 102, 8011 (1995). 10.1063/1.468999
38. G. C. Schatz and A. Kuppermann, J. Chem. Phys. 0021-9606 65, 4642 (1976). 10.1063/1.432918
39. R. T. Pack and G. A. Packer, J. Chem. Phys. 0021-9606 87, 3888 (1987). 10.1063/1.452944
40. R. Chen and H. Guo, Comput. Phys. Commun. 0010-4655 119, 19 (1999). 10.1016/S0010-4655(98)00179-9
41. D. H. Zhang and J. Z. H. Zhang, J. Chem. Phys. 0021-9606 99, 5615 (1993). 10.1063/1.465954
42. D. H. Zhang and J. Z. H. Zhang, J. Chem. Phys. 0021-9606 100, 2697 (1994). 10.1063/1.466464
43. Z. T. Cai, D. H. Zhang and J. Z. H. Zhang, J. Chem. Phys. 0021-9606 100, 5631 (1994). 10.1063/1.467130
44. D. M. Brink and G. R. Satchler, Angular Momentum, 2nd ed. (Clarendon, Oxford, 1968).
45. J. Z. H. Zhang, J. Chem. Phys. 0021-9606 94, 6047 (1991). 10.1063/1.460442
46. R. N. Zare, Angular Momentum (Wiley, New York, 1988).
47. J. Z. H. Zhang and W. H. Miller, J. Chem. Phys. 0021-9606 91, 1528 (1989). 10.1063/1.457650
48. E. J. Rackham, T. Gonzalez-Lezana, and D. E. Manolopoulos, J. Chem. Phys. 0021-9606 119, 12895 (2003). 10.1063/1.1628218
49. R. C. Mowrey, J. Chem. Phys. 0021-9606 94, 7098 (1991). 10.1063/1.460243
50. J. C. Light, I. P. Hamilton, and J. V. Lill, J. Chem. Phys. 0021-9606 82, 1400 (1985). 10.1063/1.448462
51. G. G. Balint-Kurti, A. I. Gonzalez, E. M. Goldfield, and S. K. Gray, Faraday Discuss. 0301-7249 110, 169 (1998). 10.1039/a801712c
52. W. T. Yang and A. C. Peet, Chem. Phys. Lett. 0009-2614 153, 98 (1988). 10.1016/0009-2614(88)80139-8
53. T. Peng, W. Zhu, D. Y. Wang, and J. Z. H. Zhang, Faraday Discuss. 0301-7249 110, 159 (1998). 10.1039/a800808f
54. T. Peng and J. Z. H. Zhang, J. Chem. Phys. 0021-9606 105, 6072 (1996). 10.1063/1.472444
55. W. Zhu, T. Peng, and J. Z. H. Zhang, J. Chem. Phys. 0021-9606 106, 1742 (1997). 10.1063/1.473315
56. S. Gómez-Carrasco and O. Roncero, J. Chem. Phys. 0021-9606 125, 054102 (2006). 10.1063/1.2218337
57. D. Skouteris, J. F. Castillo, and D. E. Manolopoulos, J. Comput. Phys. 0021-9991 133, 128 (2000).
58. W. H. Miller, Annu. Rev. Phys. Chem. 0066-426X 41, 245 (1990).
59. F. J. Aoiz, L. Bañares, and V. J. Herrero, Int. Rev. Phys. Chem. 0144-235X 24, 119 (2005). 10.1080/01442350500195659
60. L. Bañares, F. J. Aoiz, V. J. Herrero, M. J. D'Mello, B. Niederjohann, K. Seekamp-Rahn, E. Wrede, and L. Schnieder, J. Chem. Phys. 0021-9606 108, 6160 (1998). 10.1063/1.476060
61. A. I. Boothroyd, W. J. Keogh, P. G. Martin, and M. R. Peterson, J. Chem. Phys. 0021-9606 104, 7139 (1996). 10.1063/1.471430
62. S. A. Harich, D. X. Dai, X. M. Yang, S. D. Chao, and R. T. Skodje, Nature (London) 0028-0836 419, 281 (2002). 10.1038/nature01068
63. D. X. Dai, C. C. Wang, S. A. Harich, X. Y. Wang, X. M. Yang, S. D. Chao, and R. T. Skodje, Science 0036-8075 300, 1730 (2003). 10.1126/science.1084041
64. S. L. Mielke, B. C. Garrett, and K. A. Peterson, J. Chem. Phys. 0021-9606 116, 4142 (2002). 10.1063/1.1432319
65. S. L. Mielke, K. A. Peterson, D. W. Schwenke, B. C. Garret, D. G. Truhlar, J. V. Michael, M. -C. Su, and J. W. Sutherland, Phys. Rev. Lett. 0031-9007 91, 063201 (2003). 10.1103/PhysRevLett.91.063201
66. S. D. Chao, S. A. Harich, D. X. Dai, C. C. Wang, X. M. Yang, and R. T. Skodje, J. Chem. Phys. 0021-9606 117, 8341 (2002). 10.1063/1.1504083
67. S. A. Harich, D. X. Dai, X. M. Yang, S. D. Chao, and R. T. Skodje, J. Chem. Phys. 0021-9606 116, 4769 (2002). 10.1063/1.1461818
68. R. P. Wayne, Chemistry in Atomospheres (Oxford University Press, Oxford, 1991).
69. A. L. V. Van Wyngarden, K. A. Mar, K. A. Boering, J. J. Lin, Y. T. Lee, S. -Y. Lin, H. Guo, and G. Lendvay, J. Am. Chem. Soc. 0002-7863 129, 2866 (2007). 10.1021/ja0668163
70. D. Babikov, B. K. Kendrick, P. B. Walker, R. T. Pack, P. Fleurat-Lessard, and R. Schinke, J. Chem. Phys. 0021-9606 119, 2577 (2003). 10.1063/1.1587113
71. K. -L. Yeh, D. Xie, and D. H. Zhang, J. Phys. Chem. A 1089-5639 107, 7215 (2003). 10.1021/jp034471u
72. S. Y. Lin and H. Guo, J. Phys. Chem. A 1089-5639 110, 5305 (2006). 10.1021/jp0556299
73. J. A. Miller, R. J. Kee, and C. K. Westbrook, Annu. Rev. Phys. Chem. 0066-426X 41, 345 (1990).
74. M. R. Pastrana, L. A. M. Quintales, J. Brandao, and A. J. C. Varandas, J. Phys. Chem. 0022-3654 94, 8073 (1990). 10.1021/j100384a019
75. L. B. Harding, A. I. Maergoiz, J. Troe, and V. G. Ushakov, J. Chem. Phys. 0021-9606 113, 11019 (2000). 10.1063/1.1314374
76. C. X. Xu, D. H. Zhang, D. Xie, S. Y. Lin, and H. Guo, J. Chem. Phys. 0021-9606 122, 244305 (2005). 10.1063/1.1944290
77. S. Y. Lin, D. Xie, and H. Guo, J. Chem. Phys. 0021-9606 125, 091103 (2006). 10.1063/1.2349476
78. C. Xu, B. Jiang, D. Xie, S. C. Farantos, S. Y. Lin, and H. Guo, J. Phys. Chem. A 1089-5639 111, 10353 (2007). 10.1021/jp072319c
79. S. Y. Lin, H. Guo, P. Honvault, and D. Xie, J. Phys. Chem. B 1089-5647 110, 23641 (2006). 10.1021/jp0658039
80. S. Y. Lin, E. J. Rackham, and H. Guo, J. Phys. Chem. A 1089-5639 110, 1534 (2006). 10.1021/jp053555v
81. M. Hankel, S. C. Smith, and A. J. H. M. Meijer, J. Chem. Phys. 0021-9606 127, 064316 (2007). 10.1063/1.2762220
82. P. Honvault, S. Y. Lin, D. Xie, and H. Guo, J. Phys. Chem. A 1089-5639 111, 5349 (2007). 10.1021/jp072904d
83. C. L. Leforestier, R. H. Bisseling, C. Cerjan, M. D. Feit, R. Friesner, A. Guldberg, A. Hammerich, G. Jolicard, W. Karrlein, H. -D. Meyer, N. Lipkin, O. Roncero, and R. Kosloff, J. Comput. Phys. 0021-9991 94, 59 (1991). 10.1016/0021-9991(91)90137-A
84. G. C. Schatz, J. M. Bowman, and A. Kuppermann, J. Chem. Phys. 0021-9606 58, 4023 (1973). 10.1063/1.1679760
85. S. -F. Wu, B. R. Johnson, and R. D. Levine, Mol. Phys. 0026-8976 25, 839 (1973). 10.1080/00268977300100731
86. D. M. Neumark, A. M. Wodtke, G. N. Robinson, C. C. Hayden, and Y. T. Lee, Phys. Rev. Lett. 0031-9007 53, 226 (1984). 10.1103/PhysRevLett.53.226
87. D. E. Manolopoulos, K. Stark, H. -J. Werner, D. W. Arnold, S. E. Bradford, and D. M. Neumark, Science 0036-8075 262, 1852 (1993). 10.1126/science.262.5141.1852
88. W. B. Chapman, B. W. Blackmon, and D. J. Nesbitt, J. Chem. Phys. 0021-9606 107, 8193 (1997). 10.1063/1.475120
89. G. Lynch, R. Steckler, D. W. Schwenke, A. J. C. Varandas, and D. G. Truhlar, J. Chem. Phys. 0021-9606 94, 7136 (1991). 10.1063/1.460197
90. F. J. Aoiz, L. Banares, V. J. Herrero, V. S. Rabanos, K. Stark, and H. -J. Werner, Chem. Phys. Lett. 0009-2614 223, 215 (1994). 10.1016/0009-2614(94) 00435-8
91. K. Stark and H. -J. Werner, J. Chem. Phys. 0021-9606 104, 6515 (1996). 10.1063/1.471372
92. B. Hartke and H. -J. Werner, Chem. Phys. Lett. 0009-2614 280, 430 (1997). 10.1016/S0009-2614(97)01209-8
93. J. -F. Castillo, D. E. Manolopoulos, K. Stark, and H. -J. Werner, J. Chem. Phys. 0021-9606 104, 6531 (1996). 10.1063/1.471373
94. S. -H. Lee, F. Dong, and K. Liu, J. Chem. Phys. 0021-9606 116, 7839 (2002). 10.1063/1.1468880
95. S. -H. Lee, F. Dong, and K. Liu, J. Chem. Phys. 0021-9606 125, 133106 (2006). 10.1063/1.2217374
96. M. Hayes, M. Gustafsson, A. M. Mebel, and R. T. Skodje, Chem. Phys. 0301-0104 308, 259 (2005). 10.1016/j.chemphys.2004.05.028
97. M. Qiu, Z. Ren, L. Che, D. Dai, S. A. Harich, X. Wang, X. Yang, C. Xu, D. Dai, M. Gusatafsson, R. T. Skodje, Z. Sun, and D. H. Zhang, Science 0036-8075 311, 1440 (2006). 10.1126/science.1123452
98. M. H. Alexander, D. E. Manolopoulos, and H. -J. Werner, J. Chem. Phys. 0021-9606 113, 11084 (2000). 10.1063/1.1326850
99. M. H. Alexander, Y. -R. Tzeng, and D. Skouteris, in Chemical Reaction Dynamics, edited by, G. Lendvay, and, A. Laganá, (Kluwer Academic, Amsterdam, 1994).
100. G. Li, H. -J. Werner, F. Lique, and M. H. Alexander, J. Chem. Phys. 0021-9606 127, 174302 (2007). 10.1063/1.2778421
101. L. Che, Z. Ren, X. Wang, W. Dong, D. Dai, X. Wang, D. H. Zhang, X. Yang, L. Sheng, G. Li, H.-J. Werner, F. Lique, and M. H. Alexander, Science 0036-8075 317, 1061 (2007). 10.1126/science.1144984
102. Z. Ren, L. Che, M. Qiu, X. Wang, W. Dong, D. Dai, X. Wang, X. Yang, Z. Sun, B. Fu, S.-Y. Lee, X. Xu, and D. H. Zhang, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 105, 12662 (2008). 10.1073/pnas.0709974105
103. X. Wang, W. Dong, M. Qiu, Z. Ren, L. Che, D. Dai, X. Wang, X. Yang, Z. Sun, B. Fu, S.-Y. Lee, X. Xu, and D. H. Zhang, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 105, 6227 (2008). 10.1073/pnas.0710840105
104. M. S. Child, Mol. Phys. 0026-8976 72, 89 (1991). 10.1080/ 00268979100100041
105. U. V. Riss and H. -D. Meyer, J. Chem. Phys. 0021-9606 105, 1409 (1996). 10.1063/1.472003
106. J. Y. Ge and J. Z. H. Zhang, J. Chem. Phys. 0021-9606 108, 1429 (1998). 10.1063/1.475514
107. B. Poirier and T. Tarrington, Jr., J. Chem. Phys. 0021-9606 119, 77 (2003). 10.1063/1.1573631
108. J. P. Palao, J. G. Muga, and R. Sala, Phys. Rev. Lett. 0031-9007 80, 5469 (1998). 10.1103/PhysRevLett.80.5469
109. D. E. Manolopoulos, J. Chem. Phys. 0021-9606 117, 9552 (2002). 10.1063/1.1517042