Interpolated ab initio quantum scattering for the reaction of OH with HCl

Journal of Chemical Physics

Volumn 113, Issue 20, 2000, Pages 8936-8944

  Yu, Hua Gen ^a,b   Nyman, Gunnar ^b  

^a BROOKHAVEN NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF GOTHENBURG   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; INTERPOLATION; MATHEMATICAL MODELS; POTENTIAL ENERGY; REACTION KINETICS; THERMAL EFFECTS;

AB INITIO QUANTUM SCATTERING (AIQS); GENERALIZED DISCRETE VARIABLE REPRESENTATION; TIME INDEPENDENT SCHRODINGER EQUATION;

QUANTUM THEORY;

EID: 0034315778     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1319999     Document Type: Article

References (89)

1. G. Nyman and H. G. Yu, Rep. Prog. Phys. 63, 1001 (2000).
2. J. Z. H. Zhang, J. Dai, and W. Zhu, J. Phys. Chem. A 101, 2746 (1997).
3. D. Neuhauser, J. Chem. Phys. 100, 9272 (1994).
4. U. Manthe, T. Seideman, and W. H. Miller, J. Chem. Phys. 99, 10078 (1993).
5. U. Manthe, T. Seideman, and W. H. Miller, J. Chem. Phys. 101, 4759 (1994).
6. D. H. Zhang and J. C. Light, J. Chem. Phys. 104, 4544 (1996).
7. D. H. Zhang, J. C. Light, and S.-Y. Lee, J. Chem. Phys. 109, 79 (1998).
8. F. Matzkies and U. Manthe, J. Chem. Phys. 108, 4828 (1998).
9. S. K. Pogrebnya, J. Palma, and D. C. Clary, Phys. Chem. Chem. Phys. 2, 693 (2000).
10. W. Zhu, J. Z. H. Zhang, Y. C. Zhang, Y. B. Zhang, L. X. Zhan, S. L. Zhang, and D. H. Zhang, J. Chem. Phys. 108, 3509 (1998).
11. J. C. Light and D. H. Zhang, Faraday Discuss. 110, 105 (1998).
12. D. H. Zhang and S.-Y. Lee, J. Chem. Phys. 112, 203 (2000).
13. Q. Sun and J. M. Bowman, Int. J. Quantum Chem., Symp. 23, 115 (1989).
14. Q. Sun and J. M. Bowman, J. Chem. Phys. 92, 1021 (1990).
15. Q. Sun and J. M. Bowman, J. Chem. Phys. 92, 5201 (1990).
16. A. N. Brooks and D. C. Clary, J. Chem. Phys. 92, 4178 (1990).
17. J. M. Bowman, J. Phys. Chem. 95, 4960 (1991).
18. D. C. Clary, J. Chem. Phys. 95, 7298 (1991).
19. D. C. Clary, Chem. Phys. Lett. 192, 34 (1992).
20. G. Nyman and D. C. Clary, J. Chem. Phys. 100, 3556 (1994).
21. D. C. Clary and J. Palma, J. Chem. Phys. 106, 575 (1997).
22. D. C. Clary, J. Phys. Chem. 98, 10678 (1994).
23. H. Szichman, I. Last, and M. Baer, J. Phys. Chem. 97, 6436 (1993).
24. H. Szichman, I. Last, and M. Baer, J. Phys. Chem. 98, 828 (1994).
25. N. Balakrishnan and G. D. Billing, J. Chem. Phys. 101, 2785 (1994).
26. N. Balakrishnan and G. D. Billing, Chem. Phys. Lett. 189, 499 (1994).
27. S. K. Pogrebnya, J. Echave, and D. C. Clary, J. Chem. Phys. 107, 8975 (1997).
28. H. G. Yu and G. Nyman, Phys. Chem. Chem. Phys. 1, 1181 (1999).
29. H. G. Yu and G. Nyman, J. Chem. Phys. 110, 7233 (1999).
30. H. G. Yu and G. Nyman, J. Chem. Phys. 111, 6693 (1999).
31. H. G. Yu and G. Nyman, J. Chem. Phys. 112, 238 (2000).
32. J. Palma and D. C. Clary, J. Chem. Phys. 112, 1859 (2000).
33. J. Z. H. Zhang, J. Chem. Phys. 111, 3929 (1999).
34. J. N. Murrell, S. Carter, S. C. Farantos, P. Huxley, and A. J. C. Varandas, Molecular Potential Energy Functions (Wiley, Chichester, 1984).
35. A. M. Frishman, D. K. Hoffman, R. J. Rakauskas, and D. J. Kouri, Chem. Phys. Lett. 252, 62 (1996).
36. D. K. Hoffman, A. Frishman, and D. J. Kouri, Chem. Phys. Lett. 262, 393 (1996).
37. A. Frishman, D. K. Hoffman, and D. J. Kouri, J. Chem. Phys. 107, 804 (1997).
38. V. Szalay, J. Chem. Phys. 111, 8804 (1999).
39. J. Ischtwan and M. A. Collins, J. Chem. Phys. 100, 8080 (1994).
40. M. Jordan, K. C. Thompson, and M. A. Collins, J. Chem. Phys. 102, 5647 (1995).
41. K. C. Thompson, M. J. T. Jordan, and M. A. Collins, J. Chem. Phys. 108, 8302 (1998).
42. M. A. Collins and D. H. Zhang, J. Chem. Phys. 111, 9924 (1999).
43. T. Ishida and G. C. Schatz, J. Chem. Phys. 107, 3558 (1997).
44. K. Thompson and T. J. Martínez, J. Chem. Phys. 110, 1376 (1999).
45. T.-S. Ho and H. Rabitz, J. Chem. Phys. 104, 2584 (1996).
46. T.-S. Ho, T. Hollebeek, H. Rabitz, L. B. Harding, and G. C. Schatz, J. Chem. Phys. 105, 10472 (1996).
47. T. Hollebeek, T. S. Ho, and H. Rabitz, Annu. Rev. Phys. Chem. 50, 537 (1999).
48. H, G. Yu, S. Andersson, and G. Nyman, Chem. Phys. Lett. 321, 275 (2000).
49. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
50. Combined Quantum Mechanical and Molecular Mechanical Methods, edited by J. Gao and M. A. Thompson (American Chemical Society, Washington, D.C., 1998).
51. J. K. Hwang and A. Warshel, J. Am. Chem. Soc. 118, 11745 (1996).
52. H. G. Yu and G. Nyman, J. Chem. Phys. 112, 3935 (2000).
53. D. H. Zhang, D. Y. Wang, T. Peng, and J. Z. H. Zhang, Chem. Phys. Lett. 307, 453 (1999).
54. M. J. Molina, L. T. Molina, and C. A. Smith, Int. J. Chem. Kinet. 16, 1151 (1984).
55. L. F. Keyser, J. Phys. Chem. 88, 4750 (1984).
56. A. R. Ravishankara, P. H. Wine, J. R. Wells, and R. L. Thompson, Int. J. Chem. Kinet. 17, 1281 (1985).
57. P. Sharkey and I. W. M. Smith, J. Chem. Soc., Faraday Trans. 2 89, 631 (1993).
58. N. I. Butkovskaya and D. W. Setser, J. Phys. Chem. 100, 4853 (1996).
59. T. D. Thoemke, J. M. Pfeiffer, R. B. Metz., and F. F. Crim, J. Phys. Chem. 99, 13748 (1995).
60. M. Alagia, N. Balucani, P. Cassavecchia, D. Stranges, and G. G. Volpi, J. Chem. Phys. 98, 2459 (1993).
61. D. C. Clary, G. Nyman, and R. Hernandez, J. Chem. Phys. 101, 3704 (1994).
62. N. Rougeau and C. Kubach, Chem. Phys. Lett. 299, 120 (1999).
63. N. Rougeau, G. Nyman, and C. Kubach, Phys. Chem. Chem. Phys. 1, 1191 (1999).
64. N. Rougeau and C. Kubach, Phys. Chem. Chem. Phys. 2, 701 (2000).
65. R. Steckler, G. M. Thurman, J. D. Watts, and R. J. Bartlett, J. Chem. Phys. 106, 3926 (1997).
66. H. G. Yu and G. Nyman, Chem. Phys. Lett. 298, 27 (1998).
67. H. G. Yu and G. Nyman, J. Chem. Phys. 110, 11133 (1999).
68. H. G. Yu and G. Nyman, J. Chem. Phys. 111, 3508 (1999).
69. H. G. Yu, "Quantum reactive scattering for polyatomic systems," Ph.D. thesis. Göteborg University, 2000.
70. D. E. Manolopoulos, J. Chem. Phys. 85, 6425 (1986).
71. H. D. Simon, Math. Comput. 42, 115 (1984).
72. C. Lanczos, J. Res. Natl. Bur. Stand. 45, 255 (1950).
73. E. F. Hayes, P. Pendergast, and R. B. Walker, Advances in Molecular Vibrations and Collision Dynamics, edited by J. M. Bowman (JAI, Greenwich, 1994), Vol. 2A, p. 51.
74. G. Nyman and D. C. Clary, J. Chem. Phys. 101, 5756 (1994).
75. GAUSSIAN 98, Revision A.3 (Gaussian, Inc., Pittsburgh, Pennsylvania, 1998).
76. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).
77. A. D. McLean and G. S. Chandler, J. Chem. Phys. 72, 5639 (1980).
78. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure (Van Nostrand, New York, 1979).
79. G. Herzberg, Molecular Spectra and Molecular Structure II. Infrared and Raman Spectra of Polyatomic Molecules (Krieger, Malabar, 1991).
80. G. Lendvay (private communication).
81. I. N. Levine, Molecular Spectroscopy (Wiley, New York, 1975).
82. S. Strang, SIAM Rev. 41, 135 (1999).
83. D. K. Hoffman, G. W. Wei, D. S. Zhang, and D. J. Kouri, Chem. Phys. Lett. 287, 119 (1998).
84. G. W. Wei, S. C. Althorpe, D. J. Kouri, and D. K. Hoffman, J. Chem. Phys. 108, 7065 (1998).
85. Z. Shi, D. J. Kouri, G. W. Wei, and D. K. Hoffman, Comput. Phys. Commun. 119, 194 (1999).
86. D. K. Hoffman, S. G. Wei, and D. J. Kouri, J. Math. Chem. 25, 235 (1999).
87. J. C. Light, I. P. Hamilton, and J. V. Lill, J. Chem. Phys. 82, 1400 (1985).
88. J. Echave and D. C. Clary, Chem. Phys. Lett. 190, 225 (1992).
89. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes (Cambridge University Press, Cambridge, 1986).