Non-Born-Oppenheimer trajectories with self-consistent decay of mixing

Journal of Chemical Physics

Volumn 120, Issue 12, 2004, Pages 5543-5557

  Zhu, Chaoyuan ^a   Jasper, Ahren W ^a   Truhlar, Donald G ^a  

^a University of Minnesota ^*  (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DECOHERENT FORCE; SELF-CONSISTENT DECAY OF MIXING (SCDM);

ALGORITHMS; APPROXIMATION THEORY; COMPUTER SIMULATION; DEGREES OF FREEDOM (MECHANICS); HAMILTONIANS; KINETIC ENERGY; MATRIX ALGEBRA; PHOTOCHEMICAL REACTIONS; PROBABILITY; PROBLEM SOLVING; SWITCHING;

QUANTUM THEORY;

EID: 1942535102     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1648306     Document Type: Article

References (72)

1. J. C. Tully, in Dynamics of Molecular Collisions, edited by W. H. Miller (Plenum, New York, 1976), pt. B, p. 217.
2. D. G. Truhlar and J. T. Muckerman, in Atom-Molecule Collision Theory: A Guide for the Experimentalist, edited by R. B. Bernstein (Plenum, New York, 1979), p. 505.
3. L. M. Raff and D. L. Thompson, in Theory of Chemical Reaction Dynamics, edited by M. Baer (CRC, Boca Raton, FL, 1985), Vol. 3, p. 1.
4. E. E. Nikitin, Theory of Elementary Atomic and Molecular Processes in Gases (Clarendon, Oxford, 1974), Chap. 3.
5. M. S. Child, in Atom-Molecule Collision Theory: A Guide for the Experimentalist, edited by R. B. Bernstein (Plenum, New York, 1979), p. 427.
6. E. A. Gislason, G. Parlant, and M. Sizun, Adv. Chem. Phys. 82, 321 (1992).
7. S. Chapman, Adv. Chem. Phys. 82, 423 (1992).
8. G. D. Billing, Int. Rev. Phys. Chem. 13, 309 (1994).
9. H. Nakamura, in Dynamics of Molecules and Chemical Reactions, edited by R. E. Wyatt and J. Z. H. Zhang (Dekker, New York, 1996), p. 473.
10. J. C. Tully, in Modern Methods for Multidimensional Dynamics Calculations, edited by D. L. Thompson (World Scientific, Singapore, 1998), p. 34.
11. D. A. Micha, Adv. Quantum Chem. 35, 317 (1999).
12. J. Mavri, Mol. Simul. 23, 389 (2000).
13. M. D. Hack and D. G. Truhlar, J. Phys. Chem. A 104, 7917 (2000).
14. A. W. Jasper, B. K. Kendrick, C. A. Mead, and D. G. Truhlar, in Modern Trends in Chemical Reaction Dynamics, edited by X. Yang and K. Liu (World Scientific, Singapore, in press).
15. H.-D. Meyer and W. H. Miller, J. Chem. Phys. 70, 3214 (1979).
16. D. A. Micha, J. Chem. Phys. 78, 7138 (1983).
17. M. Amarouche, F. X. Gadea, and J. Durup, Chem. Phys. 130, 145 (1989).
18. A. Garcia-Vela, R. B. Gerber, and D. G. Imre, J. Chem. Phys. 97, 7242 (1992).
19. M. S. Topaler, T. C. Allison, D. W. Schwenke, and D. G. Truhlar, J. Chem. Phys. 109, 3321 (1998); 113, 3928(E) (2000).
20. M. S. Topaler, T. C. Allison, D. W. Schwenke, and D. G. Truhlar, J. Chem. Phys. 109, 3321 (1998); 113, 3928(E) (2000).
21. A. Alimi, R. B. Gerber, A. D. Hammerlich, R. Kosloff, and M. A. Ratner, J. Chem. Phys. 93, 6484 (1990).
22. M. D. Hack and D. G. Truhlar, J. Chem. Phys. 114, 9305 (2001).
23. J. C. Tully, J. Chem. Phys. 93, 1061 (1990).
24. A. W. Jasper, M. D. Hack, A. Chakraborty, D. G. Truhlar, and P. Piecuch, J. Chem. Phys. 115, 7945 (2001); 119, 9321(E) (2003).
25. A. W. Jasper, M. D. Hack, A. Chakraborty, D. G. Truhlar, and P. Piecuch, J. Chem. Phys. 115, 7945 (2001); 119, 9321(E) (2003).
26. A. W. Jasper, A. G. Anderson, and D. G. Truhlar (unpublished).
27. A. Bohm, Quantum Mechanics: Foundations and Applications, 3rd ed. (Springer-Verlag, New York, 1993), pp. 57-73.
28. B. J. Schwarz, E. R. Bittner, O. V. Prezhdo, and P. J. Rossky, J. Chem. Phys. 104, 5942 (1996).
29. O. V. Prezhdo and P. J. Rossky, J. Chem. Phys. 107, 5863 (1997).
30. K. F. Wong and P. J. Rossky, J. Chem. Phys. 116, 8429 (2002).
31. (a) O. V. Prezhdo and P. J. Rossky, J. Chem. Phys. 107, 825 (1997);
32. (b) K. F. Wong and P. J. Rossky, J. Phys. Chem. A 105, 2546 (2001).
33. C. C. Martens and J. Y. Fang, J. Chem. Phys. 106, 4918 (1997).
34. J. C. Burant and J. C. Tully, J. Chem. Phys. 112, 6097 (2000).
35. M. Santer, U. Manthe, and G. Stock, J. Chem. Phys. 114, 2001 (2001).
36. H.-D. Meyer and W. H. Miller, J. Chem. Phys. 72, 2272 (1980).
37. M. Karplus, R. N. Porter, and R. D. Sharma, J. Chem. Phys. 43, 3529 (1965).
38. G. C. Schatz, M. T. Horst, and T. Takayanagi, in Modern Methods for Multidimensional Dynamics Calculations, edited by D. L. Thompson (World Scientific, Singapore, 1998), p. 1.
39. C. A. Mead and D. G. Truhlar, J. Chem. Phys. 77, 6090 (1982).
40. B. K. Kendrick, C. A. Mead, and D. G. Truhlar, Chem. Phys. Lett. 330, 629 (2000).
41. B. K. Kendrick, C. A. Mead, and D. G. Truhlar, Chem. Phys. 277, 31 (2002).
42. M. D. Hack, A. W. Jasper, Y. L. Volobuev, D. W. Schwenke, and D. G. Truhlar, J. Phys. Chem. A 103, 6309 (1999).
43. R. W. Numrich and D. G. Truhlar, J. Phys. Chem. 79, 2745 (1975).
44. S. L. Mielke, G. J. Tawa, D. G. Truhlar, and D. W. Schwenke, Chem. Phys. Lett. 234, 57 (1995).
45. Y. L. Volobuev, M. D. Hack, M. S. Topaler, and D. G. Truhlar, J. Chem. Phys. 112, 9716 (2000).
46. A. W. Jasper, M. D. Hack, and D. G. Truhlar, J. Chem. Phys. 115, 1804 (2001).
47. H. Nakamura and D. G. Truhlar, J. Chem. Phys. 115, 8460 (2001).
48. M. F. Herman, J. Chem. Phys. 81, 754 (1984).
49. D. F. Coker and L. Xiao, J. Chem. Phys. 102, 496 (1995).
50. G. Parlant and E. A. Gislason, J. Chem. Phys. 91, 4416 (1989).
51. M. Thachuk, M. Y. Ivanov, and D. M. Wardlaw, J. Chem. Phys. 109, 5747 (1998).
52. A. D. McLachlan, Mol. Phys. 4, 417 (1961).
53. N. Rosen and C. Zener, Phys. Rev. 18, 502 (1932).
54. Yu. N. Demkov, Zh. Eksp. Teor. Fiz. 45, 195 (1963) [Sov. Phys. JETP 18, 138 (1966)].
55. Yu. N. Demkov, Zh. Eksp. Teor. Fiz. 45, 195 (1963) [Sov. Phys. JETP 18, 138 (1966)].
56. Yu. N. Demkov, Dokl. Akad. Nauk SSSR 166, 1076 (1966) [Sov. Phys. Dokl. 11, 138 (1966)].
57. Yu. N. Demkov, Dokl. Akad. Nauk SSSR 166, 1076 (1966) [Sov. Phys. Dokl. 11, 138 (1966)].
58. S. Nangia, A. W. Jasper, T. F. Miller III, and D. G. Truhlar, J. Chem. Phys. 120, 3586 (2004).
59. L. D. Landau, Phys. Z. Sowjetunion 2, 46 (1932).
60. C. Zener, Proc. R. Soc. London, Ser. A 137, 696 (1932).
61. E. C. G. Stückelberg, Helv. Phys. Acta 5, 369 (1932).
62. E. Teller, J. Phys. Chem. 41, 109 (1937).
63. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in FORTRAN, 2nd ed. (Cambridge University Press, Cambridge, UK, 1994), pp. 716-725.
64. M. S. Topaler, M. D. Hack, T. C. Allison, Y.-P. Liu, S. L. Mielke, D. W. Schwenke, and D. G. Truhlar, J. Chem. Phys. 106, 8699 (1997).
65. 60 A. W. Jasper, S. N. Stechmann, and D. G. Truhlar, J. Chem. Phys. 116, 5424 (2002); 117, 10427(E) (2002).
66. A. W. Jasper, S. N. Stechmann, and D. G. Truhlar, J. Chem. Phys. 116, 5424 (2002); 117, 10427(E) (2002).
67. A. W. Jasper and D. G. Truhlar, Chem. Phys. Lett. 369, 60 (2003).
68. M. D. Hack, A. W. Jasper, Y. L. Volobuev, D. W. Schwenke, and D. G. Truhlar, J. Phys. Chem. A 104, 217 (2000).
69. See EPAPS Document No. E-JCPSA6-120-019411 for tables containing detailed semiclassical trajectory and quantum mechanical results for all of the methods and cases summarized in the present work, as well as tables featuring various mean unsigned errors. A direct link to this document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.
70. M. F. Herman, J. Chem. Phys. 110, 4141 (1999).
71. H. Wang, M. Thoss, and W. H. Miller, J. Chem. Phys. 115, 2979 (2001).
72. M. I. Hernandez, A. Garcia-Vela, J. Campos-Martinez, O. Roncero, P. Villareal, and G. Delgado-Barrio, Comput. Phys. Commun. 145, 97 (2002).