Funnel states as mediators of Born-Oppenheimer breakdown in reactions at an avoided crossing

Journal of the Chemical Society - Faraday Transactions

Volumn 93, Issue 5, 1997, Pages 825-832

  Allison, Thomas C ^a   Mielke, Steven L ^a   Schwenke, David W ^b   Truhlar, Donald G ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

^b NASA AMES RESEARCH CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33748634387     PISSN: 09565000     EISSN: None     Source Type: Journal    
DOI: 10.1039/a606254g     Document Type: Article

References (104)

1. F. London, Probleme der Modernen Physik: Sommerfeld Festschrift, S. Herzel, Leipzig, 1928, p. 104;
2. see also, W. Heitler and F. London, Z. Phys., 1927, 44, 455.
3. M. Born and J. R. Oppenheimer, Ann. Phys., 1927, 84, 457;
4. M. Born, Nachr. Akad. Wiss. Göttingen, 1951, 1;
5. C. J. Ballhausen and A. E. Hansen, Annu. Rev. Phys. Chem., 1972, 23, 15;
6. C. A. Mead, in Mathematical Frontiers in Computational Chemical Physics, ed. D. G. Truhlar, Springer-Verlag, New York, 1988, p. 8.
7. E. Teller, J. Phys. Chem., 1937, 41, 109.
8. H. E. Zimmerman, J. Am. Chem. Soc., 1966, 88, 1566;
9. H. E. Zimmerman, and R. E. Factor, J. Am. Chem. Soc., 1980, 102, 3538.
10. J. Michl, J. Mol. Photochem., 1972, 4, 243.
11. J. Michl, and V. Bonacic-Koutecky, Electronic Aspects of Organic Photochemistry, John Wiley & Sons, New York, 1990.
12. W. Domcke, A. L. Sobolewski and C. Woywood, Chem. Phys. Lett., 1993, 203, 220;
13. I. J. Palmer, I. N. Ragazos, F. Bernardi, M. Olivucci and M. A. Robb, J. Am. Chem. Soc., 1993, 115, 673;
14. M. Olivucci, I. N. Ragazos, F. Bernardi and M. A. Robb, J. Am. Chem. Soc., 1993, 115, 3710;
15. F. Bernardi, M. Olivucci and M. Robb, Isr. J. Chem., 1993, 33, 265.
16. H. A. Jahn and E. Teller, Proc. R. Soc. London, Ser. A, 1937, 161, 220;
17. C. A. Mead, J. Chem. Phys., 1979, 70, 2276;
18. C. A. Mead, J. Chem. Phys., 1980, 72, 6817.
19. L. Salem, Electrons in Chemical Reactions: First Principles, John Wiley & Sons, New York, 1982.
20. F. London, Z. Elektrochem., 1929, 35, 552.
21. H. Eyring and M. Polanyi, Z. Phys. Chem., 1929, 35, 552;
22. S. Sato, Bull. Chem. Soc. Jn., 1955, 28, 450;
23. J. Chem. Phys., 1955, 23, 592;
24. J. K. Cashion and D. R. Herschbach, J. Chem. Phys., 1964, 40, 2358;
25. C. A. Parr and D. G. Truhlar, J. Phys. Chem., 1971, 75, 1844;
26. D. G. Truhlar and R. E. Wyatt, Adv. Chem. Phys., 1977, 36, 141.
27. I. Yasumori, Bull. Chem. Soc. Jn, 1959, 32, 1103;
28. I. Yasumori, Bull. Chem. Soc. Jn, 1959, 32, 1110;
29. R. N. Porter, R. M. Stevens and M. Karplus, J. Chem. Phys., 1968, 49, 5163.
30. S. S. Shaik, J. Am. Chem. Soc., 1981, 103, 3692;
31. S. Shaik and P. C. Hiberty in Theoretical Models of Chemical Bonding, Z. B. Maksic, Springer-Verlag, Heidelberg, 1991, vol. 4, p. 269;
32. S. Shaik, A. Ioffe, A. C. Reddy and A. Pross, J. Am. Chem. Soc., 1994, 116, 262;
33. S. Shaik and P. C. Hiberty, Adv. Quantum Chem., 1995, 26, 99.
34. S. Shaik and A. C. Reddy, J. Chem. Soc., Faraday Trans., 1994, 90, 1631;
35. M. Olivucci, J. Chem. Soc., Faraday Trans., 1994, 90, 1670;
36. D. G. Truhlar, J. Chem. Soc., Faraday Trans., 1994, 90, 1670.
37. J. Callaway, Quantum Theory of the Solid State, Academic Press, New York, 1974.
38. R. A. Marcus, in Tunneling in Biological Systems, ed. B. Chance, D. DeVault, H. Fraunfelder, R. A. Marcus, J. R. Schreiffer and N. Sutin, Academic Press, New York, 1979, p. 109;
39. M. Bixon and J. Jortner, Faraday Discuss. Chem. Soc., 1982, 74, 17.
40. M. D. Pearson, P. W. Kash and L. J. Butler, J. Chem. Phys., 1992, 97, 355;
41. G. C. G. Waschewsky, P. W. Kash, T. L. Myers, D. C. Kitchen and L. J. Butler, J. Chem. Soc., Faraday Trans., 1994, 90, 1581.
42. R. B. Woodward and R. Hoffmann, The Conservation of Orbital Symmetry, Verlag Chemie, Weinheim, 1970.
43. T. F. O'Malley, Adv. At. Mol. Phys., 1971, 7, 223;
44. B. C. Garrett and D. G. Truhlar, Theor. Chem. (NY), 1981, 6A, 215;
45. H. Koppel, W. Domcke and L. S. Cederbaum, Adv. Chem. Phys., 1984, 56, 59;
46. V. Sidis, Adv. Chem. Phys., 1992, 82, 73 ;
47. T. Pacher, L. S. Cederbaum and H. Köppel, Adv. Chem. Phys., 1993, 84, 293.
48. A. Sevin, C. Giessner-Prettre, P. C. Hiberty and E. Noizet. J. Am. Chem. Soc., 1991, 95, 8580.
49. H. E. Zimmennan, Acc. Chem. Res., 1972, 5, 393;
50. D. G. Truhlar, J. Chem. Soc., Faraday Trans., 1994, 90, 1614.
51. T. C. Allison, G. C. Lynch, D. G. Truhlar and M. S. Gordon, J. Chem. Phys., 1996, 100, 13575.
52. A. G. Evans and M. G. Evans, Trans. Faraday Soc., 1935, 31, 1400;
53. J. J. Ewing, R. Mustein and R. S. Berry, J. Chem. Phys., 1971, 54, 1752.
54. I. J. Palmer, I. N. Ragazos, F. Bernardi, M. Olivucci and M. A. Robb, J. Am. Chem. Soc., 1994, 116, 2121.
55. B. C. Garrett and D. G. Truhlar, J. Chem. Phys., 1985, 82, 4543;
56. B. C. Garrett and D. G. Truhlar, J. Chem. Phys., 1986, 84, 7057 (E);
57. A. G. loannov, R. D. Amos and N. C. Handy, Chem. Phys. Lett., 1996, 251, 52.
58. (a) L. Landau, Phys. Z. Sowjetunion, 1932, 2, 46;
59. (b) C. Zener, Phys. Rev., 1932, 137, 696;
60. (c) E. C. G. Stückelberg, Helv. Phys. Acta, 1932, 5, 369.
61. E. E. Nikitin and S. Y. Umanskii, Theory of Slow Atomic Collisions, Springer-Verlag, Berlin, 1984.
62. H. Nakamura, Int. Rev. Phys. Chem., 1991, 10, 123;
63. H. Nakamura, J. Chem. Phys., 1992, 97, 256;
64. C. Zhu and H. Nakamura, J. hem. Phys., 1994, 101, 4855;
65. H. Nakamura, Comments At. Mol. Phys., 1996, 32, 249;
66. H. Nakamura, in Dynamics of Molecules and Chemical Reactions, ed. R. E. Wyatt and J. E. H. Zhang, Marcel Dekker, New York, 1996, p. 473.
67. S. Shin and J. C. Light, J. Chem. Phys., 1994, 101, 2836;
68. J. Qi and J. M. Bowman, J. Chem. Phys, 1996, 104, 7545.
69. A. Bjerre and E. E. Nikitin, Chem. Phys. Lett., 1967, 1, 179,
70. J. C. Tully and R. K. Preston, J. Chem. Phys., 1971, 55, 562.
71. D. G. Truhlar and J. T. Muckerman, in Atom-Molecule Collision Theory, ed. R. B. Bernstein, Plenum, New York, 1979, p. 505;
72. D. G. Truhlar and D. A. Dixon, in Atom-Molecule Collision Theory, ed. R. B. Barnstein, Plenum, New York, 1979, p. 595.
73. Resonances, ed. D. G. Truhlar, American Chemical Society, Washington, DC, 1984.
74. M. M. Kreevoy and D. G. Truhlar, in Investigation of Rates and Mechanisms of Reactions, ed. C. F. Bernasconi, John Wiley, New York, 1986, pt. I, p. 13;
75. V. A. Benderskii, D. E. Makarov and C. A. Wight, Adv. Chem. Phys., 1994, 88, 1.
76. M. Gilibert and M. Baer, J. Phys. Chem., 1994, 98, 12822;
77. M. Gilibert and M. Baer, J. Phys. Chem., 1995, 99, 15748.
78. S. L. Mielke, G. J. Tawa, D. G. Truhlar and D. W. Schwenke, Chem. Phys. Lett., 1995, 234, 57.
79. S. L. Mielke, D. G. Truhlar and D. W. Schwenke, J. Phys. Chem., 1995, 99, 16210.
80. G. C. Schatz, J. Chem. Phys., 1995, 99, 7522.
81. A. J. C. Varandas and H. G. Yu, Chem. Phys. Lett., 1996, 259, 336.
82. B. C. Garrett and D. G. Truhlar, J. Chem. Phys., 1985, 82, 4543.
83. D. W. Schwenke, S. C. Tucker, R. Steckler, F. B. Brown, G. C. Lynch, D. G. Truhlar and B. C. Garrett, J. Chem. Phys., 1989, 90, 3110.
84. R. G. Newton, Scattering Theory of Particles and Wares, McGraw-Hill, New York, 1966, sect. 11.3.
85. D. W. Schwenke, K. Haug, D. G. Truhlar, Y. Sun, J. Z. H. Zhang, and D. J. Kouri, J. Phys. Chem., 1987, 91, 6080.
86. D. W. Schwenke, K. Haug, M. Zhao, D. G. Truhlar, Y. Sun, J. Z. H. Zhang and D. J. Kouri, J. Phys. Chem., 1988, 92, 3202.
87. L. Schlessinger, Phys. Rev., 1968, 187, 1411.
88. Y. Sun, D. J. Kouri, D. G. Truhlar and D. W. Schwenke, Phys. Rev. A, 1990, 41, 4857.
89. Y. Sun, D. J. Kouri, and D. G. Truhlar, Nucl. Phys. A., 1990, 508, 41c.
90. D. W. Schwenke, S. L. Mielke and D. G. Truhlar, Theor. Chim. Acta, 1991, 79, 241.
91. G. J. Tawa, S. L. Mielke, D. G. Truhlar and D. W. Schwenke, in Advances in Molecular Vibrations and Collision Dynamics, vol. 2B, ed. J. M. Bowman, JAI Press, Greenwich, CT, 1994, pp. 45-116.
92. G. J. Tawa, S. L. Mielke, D. G. Truhlar and D. W. Schwenke, J. Chem. Phys., 1994, 100, 5751.
93. W. H. Miller, J. Chem. Phys., 1975, 62, 1899;
94. D. G. Truhlar, A. D. Isaacson and B. C. Garrett, in Theory of Chemical Reaction Dynamics, ed. M. Baer, CRC Press, Boca Raton, FL, 1985, vol. 4, p. 127;
95. J. M. Bowman, A. F. Wagner, in The Theory of Chemical Reaction Dynamics, ed. D. C. Clary, Reidel, Dordrecht, 1986, p. 47;
96. S. L. Mielke, G. C. Lynch, D. G. Truhlar and D. W. Schwenke, Chem. Phys. Lett., 1993, 216, 441 .
97. D. C. Chatfield, R. S. Friedman, D. G. Truhlar, B. C. Garrett and D. W. Schwenke, J. Am. Chem. Soc., 1991, 113, 486.
98. J. R. Taylor, Scattering Theory, John Wiley, New York, 1972, p. 242;
99. A. Bohm, Quantum Mechanics: Foundations and Applications, 3rd edn., Springer-Verlag, New York, 1993, pp. 493-497.
100. R. G. Newton, Scattering Theory of Waves and Particles, 2nd edn, Springer-Verlag, New York, 1982, p. 621,
101. M. Zhao, M. Mladenovic, D. G. Truhlar, D. W. Schenke, O. Sharafeddin, Y. Sun and D. J. Kouri, J. Chem. Phys., 1989, 91, 5302.
102. D. C. Chatfield, R. S. Friedman, S. L. Mielke, G. C. Lynch, T. C. Allison, D. G. Truhlar and D. W. Schwenke, in Dynamics of Mol-ecules and Chemical Reactions, ed. R. E. Wyatt and J. Z. H. Zhang, Marcel Dekker, New York, 1996, p. 323.
103. T. C. Allison, S. L. Mielke, D. W. Schwenke, G. C. Lynch, M. S. Gordon and D. G. Truhlar, in Gas-Phase Chemical Reactions: Experiments and Models 100 Years after Max Bodenstein, ed. J. Wolfrum, H-R. Volpp, R. Rannacher and J. Warnatz, Springer, Heidelberg, 1996, pp. 111-124.
104. S. L. Mielke, T. C. Allison, D. G. Truhlar and D. W. Schwenke, J. Phys. Chem., 1996, 100, 13588.