Theoretical study of bifurcating reaction paths

Journal of Chemical Physics

Volumn 107, Issue 4, 1997, Pages 1137-1146

  Yanai, Takeshi ^a   Taketsugu, Tetsuya ^a   Hirao, Kimihiko ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001079561     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474459     Document Type: Article

References (66)

1. The Reaction Path in Chemistry: Current Approaches and Perspectives, edited by D. Heidrich (Kluwer, Dordrecht, 1995).
2. (a) K. Fukui, J. Phys. Chem. 74, 4161 (1970);
3. (b) K. Ishida, K. Morokuma, and A. Komornicki, J. Chem. Phys. 66, 2153 (1977);
4. (c) M. W. Schmidt, M. S. Gordon, and M. Dupuis, J. Am. Chem. Soc. 107, 2585 (1985);
5. (d) M. Page and J. W. McIver, J. Chem. Phys. 88, 922 (1988);
6. (e) C. Gonzalez and H. B. Schlegel, ibid. 90, 2154 (1989);
7. (f) J.-Q. Sun and K. Ruedenberg, ibid. 99, 5257, 5269 (1993).
8. W. H. Miller, N. C. Handy, and J. E. Adams, J. Chem. Phys. 72, 99 (1980); W. H. Miller, J. Phys. Chem. 87, 3811 (1983).
9. W. H. Miller, N. C. Handy, and J. E. Adams, J. Chem. Phys. 72, 99 (1980); W. H. Miller, J. Phys. Chem. 87, 3811 (1983).
10. D. G. Truhlar and B. C. Garrett, Acc. Chem. Res. 13, 440 (1980); Annu. Rev. Phys. Chem. 35, 189 (1984); D. G. Truhlar, R. Steckler, and M. S. Gordon, Chem. Rev. 87, 217 (1987).
11. D. G. Truhlar and B. C. Garrett, Acc. Chem. Res. 13, 440 (1980); Annu. Rev. Phys. Chem. 35, 189 (1984); D. G. Truhlar, R. Steckler, and M. S. Gordon, Chem. Rev. 87, 217 (1987).
12. D. G. Truhlar and B. C. Garrett, Acc. Chem. Res. 13, 440 (1980); Annu. Rev. Phys. Chem. 35, 189 (1984); D. G. Truhlar, R. Steckler, and M. S. Gordon, Chem. Rev. 87, 217 (1987).
13. S. Kato and K. Morokuma, J. Chem. Phys. 73, 3900 (1980).
14. H. Metiu, J. Ross, R. Silbey, and T. F. George, J. Chem. Phys. 61, 3200 (1974).
15. P. Valtazanos and K. Ruedenberg, Theor. Chim. Acta 69, 281 (1986); P. Valtazanos, S. T. Elbert, and K. Ruedenberg, J. Am. Chem. Soc. 108, 3147 (1986); P. Valtazanos, S. T. Elbert, S. Xantheas, and K. Ruedenberg, Theor. Chim. Acta 78, 287 (1991); S. Xantheas, P. Valtazanos, and K. Ruedenberg, ibid. 78, 327 (1991); S. Xantheas, S. T. Elbert, and K. Ruedenberg, ibid. 78, 287 (1991); P. Valtazanos and K. Ruedenberg, ibid. 78, 287 (1991).
16. P. Valtazanos and K. Ruedenberg, Theor. Chim. Acta 69, 281 (1986); P. Valtazanos, S. T. Elbert, and K. Ruedenberg, J. Am. Chem. Soc. 108, 3147 (1986); P. Valtazanos, S. T. Elbert, S. Xantheas, and K. Ruedenberg, Theor. Chim. Acta 78, 287 (1991); S. Xantheas, P. Valtazanos, and K. Ruedenberg, ibid. 78, 327 (1991); S. Xantheas, S. T. Elbert, and K. Ruedenberg, ibid. 78, 287 (1991); P. Valtazanos and K. Ruedenberg, ibid. 78, 287 (1991).
17. P. Valtazanos and K. Ruedenberg, Theor. Chim. Acta 69, 281 (1986); P. Valtazanos, S. T. Elbert, and K. Ruedenberg, J. Am. Chem. Soc. 108, 3147 (1986); P. Valtazanos, S. T. Elbert, S. Xantheas, and K. Ruedenberg, Theor. Chim. Acta 78, 287 (1991); S. Xantheas, P. Valtazanos, and K. Ruedenberg, ibid. 78, 327 (1991); S. Xantheas, S. T. Elbert, and K. Ruedenberg, ibid. 78, 287 (1991); P. Valtazanos and K. Ruedenberg, ibid. 78, 287 (1991).
18. P. Valtazanos and K. Ruedenberg, Theor. Chim. Acta 69, 281 (1986); P. Valtazanos, S. T. Elbert, and K. Ruedenberg, J. Am. Chem. Soc. 108, 3147 (1986); P. Valtazanos, S. T. Elbert, S. Xantheas, and K. Ruedenberg, Theor. Chim. Acta 78, 287 (1991); S. Xantheas, P. Valtazanos, and K. Ruedenberg, ibid. 78, 327 (1991); S. Xantheas, S. T. Elbert, and K. Ruedenberg, ibid. 78, 287 (1991); P. Valtazanos and K. Ruedenberg, ibid. 78, 287 (1991).
19. P. Valtazanos and K. Ruedenberg, Theor. Chim. Acta 69, 281 (1986); P. Valtazanos, S. T. Elbert, and K. Ruedenberg, J. Am. Chem. Soc. 108, 3147 (1986); P. Valtazanos, S. T. Elbert, S. Xantheas, and K. Ruedenberg, Theor. Chim. Acta 78, 287 (1991); S. Xantheas, P. Valtazanos, and K. Ruedenberg, ibid. 78, 327 (1991); S. Xantheas, S. T. Elbert, and K. Ruedenberg, ibid. 78, 287 (1991); P. Valtazanos and K. Ruedenberg, ibid. 78, 287 (1991).
20. P. Valtazanos and K. Ruedenberg, Theor. Chim. Acta 69, 281 (1986); P. Valtazanos, S. T. Elbert, and K. Ruedenberg, J. Am. Chem. Soc. 108, 3147 (1986); P. Valtazanos, S. T. Elbert, S. Xantheas, and K. Ruedenberg, Theor. Chim. Acta 78, 287 (1991); S. Xantheas, P. Valtazanos, and K. Ruedenberg, ibid. 78, 327 (1991); S. Xantheas, S. T. Elbert, and K. Ruedenberg, ibid. 78, 287 (1991); P. Valtazanos and K. Ruedenberg, ibid. 78, 287 (1991).
21. S. M. Colwell, Mol. Phys. 51, 1217 (1984); S. M. Colwell and N. C. Handy, J. Chem. Phys. 82, 1281 (1985); S. M. Colwell, Theor. Chim. Acta 74, 123 (1988).
22. S. M. Colwell, Mol. Phys. 51, 1217 (1984); S. M. Colwell and N. C. Handy, J. Chem. Phys. 82, 1281 (1985); S. M. Colwell, Theor. Chim. Acta 74, 123 (1988).
23. S. M. Colwell, Mol. Phys. 51, 1217 (1984); S. M. Colwell and N. C. Handy, J. Chem. Phys. 82, 1281 (1985); S. M. Colwell, Theor. Chim. Acta 74, 123 (1988).
24. A. Tachibana, I. Okazaki, M. Koizumi, K. Hori, and T. Yamabe, J. Am. Chem. Soc. 107, 1190 (1985).
25. W. A. Kraus and A. E. DePristo, Theor. Chim. Acta 69, 309 (1986).
26. M. V. Basilevsky, Theor. Chim. Acta 72, 63 (1987).
27. J. Baker and P. M. W. Gill, J. Comput. Chem. 9, 465 (1988).
28. W. Quapp, Theor. Chim. Acta 75, 447 (1989); J. Chem. Soc. Faraday Trans. 90, 1607 (1994); Section 3 of D. Heidrich, W. Kliesch, and W. Quapp, Properties of Chemically Interesting Potential Energy Surfaces, Lecture Notes in Chemistry Vol. 56 (Springer, Berlin, 1991).
29. W. Quapp, Theor. Chim. Acta 75, 447 (1989); J. Chem. Soc. Faraday Trans. 90, 1607 (1994); Section 3 of D. Heidrich, W. Kliesch, and W. Quapp, Properties of Chemically Interesting Potential Energy Surfaces, Lecture Notes in Chemistry Vol. 56 (Springer, Berlin, 1991).
30. W. Quapp, Theor. Chim. Acta 75, 447 (1989); J. Chem. Soc. Faraday Trans. 90, 1607 (1994); Section 3 of D. Heidrich, W. Kliesch, and W. Quapp, Properties of Chemically Interesting Potential Energy Surfaces, Lecture Notes in Chemistry Vol. 56 (Springer, Berlin, 1991).
31. (a) T. L. Windus, M. S. Gordon, L. W. Burggraf, and L. P. Davis, J. Am. Chem. Soc. 113, 4356 (1991);
32. (b) T. L. Windus and M. S. Gordon, Theor. Chim. Acta 83, 21 (1992).
33. T. Taketsugu and T. Hirano, J. Chem. Phys. 99, 9806 (1993); J. Mol. Struct. (Theochem) 310, 169 (1994).
34. T. Taketsugu and T. Hirano, J. Chem. Phys. 99, 9806 (1993); J. Mol. Struct. (Theochem) 310, 169 (1994).
35. H. B. Schlegel, J. Chem. Soc. Faraday Trans. 90, 1569 (1994).
36. T. Taketsugu, N. Tajima, and K. Hirao, J. Chem. Phys. 105, 1933 (1996).
37. R. F. W. Bader, Mol. Phys. 3, 137 (1960); Can. J. Chem. 40, 1164 (1962).
38. R. F. W. Bader, Mol. Phys. 3, 137 (1960); Can. J. Chem. 40, 1164 (1962).
39. R. G. Pearson, J. Am. Chem. Soc. 91, 1252 (1969); Theor. Chim. Acta 16, 107 (1970); Acc. Chem. Res. 4, 152 (1971); J. Am. Chem. Soc. 94, 8287 (1972); Symmetry Rules for Chemical Reactions (Wiley, New York, 1976).
40. R. G. Pearson, J. Am. Chem. Soc. 91, 1252 (1969); Theor. Chim. Acta 16, 107 (1970); Acc. Chem. Res. 4, 152 (1971); J. Am. Chem. Soc. 94, 8287 (1972); Symmetry Rules for Chemical Reactions (Wiley, New York, 1976).
41. R. G. Pearson, J. Am. Chem. Soc. 91, 1252 (1969); Theor. Chim. Acta 16, 107 (1970); Acc. Chem. Res. 4, 152 (1971); J. Am. Chem. Soc. 94, 8287 (1972); Symmetry Rules for Chemical Reactions (Wiley, New York, 1976).
42. R. G. Pearson, J. Am. Chem. Soc. 91, 1252 (1969); Theor. Chim. Acta 16, 107 (1970); Acc. Chem. Res. 4, 152 (1971); J. Am. Chem. Soc. 94, 8287 (1972); Symmetry Rules for Chemical Reactions (Wiley, New York, 1976).
43. R. G. Pearson, J. Am. Chem. Soc. 91, 1252 (1969); Theor. Chim. Acta 16, 107 (1970); Acc. Chem. Res. 4, 152 (1971); J. Am. Chem. Soc. 94, 8287 (1972); Symmetry Rules for Chemical Reactions (Wiley, New York, 1976).
44. L. Salem, Chem. Phys. Lett. 3, 99 (1969); L. Salem and J. S. Wright, J. Am. Chem. Soc. 91, 5947 (1969).
45. L. Salem, Chem. Phys. Lett. 3, 99 (1969); L. Salem and J. S. Wright, J. Am. Chem. Soc. 91, 5947 (1969).
46. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
47. P. E. Siegbahn, A. Heiberg, B. O. Roos, and B. Levy, Phys. Scr. 21, 323 (1980); B. O. Roos, P. R. Taylor, and P. E. Siegbahn, Chem. Phys. 48, 157 (1980); B. O. Roos, Int. J. Quantum Chem. Symp. 14, 175 (1980).
48. P. E. Siegbahn, A. Heiberg, B. O. Roos, and B. Levy, Phys. Scr. 21, 323 (1980); B. O. Roos, P. R. Taylor, and P. E. Siegbahn, Chem. Phys. 48, 157 (1980); B. O. Roos, Int. J. Quantum Chem. Symp. 14, 175 (1980).
49. P. E. Siegbahn, A. Heiberg, B. O. Roos, and B. Levy, Phys. Scr. 21, 323 (1980); B. O. Roos, P. R. Taylor, and P. E. Siegbahn, Chem. Phys. 48, 157 (1980); B. O. Roos, Int. J. Quantum Chem. Symp. 14, 175 (1980).
50. M. W. Schmidt et al., J. Comput. Chem. 14, 1347 (1993).
51. E. L. Mutterties and L. J. Guggenberger, J. Am. Chem. Soc. 96, 1748 (1974).
52. H. B. Birgi, Angew. Chem., Int. Ed. Engl. 14, 460 (1975).
53. R. R. Holmes and J. A. Deiters, J. Am. Chem. Soc. 99, 3318 (1977); R. R. Holmes, R. O. Day, V. Chandrasekhar, and J. M. Holmes, Inorg. Chem. 24, 2009 (1985).
54. R. R. Holmes and J. A. Deiters, J. Am. Chem. Soc. 99, 3318 (1977); R. R. Holmes, R. O. Day, V. Chandrasekhar, and J. M. Holmes, Inorg. Chem. 24, 2009 (1985).
55. D. J. Hajdasz and R. R. Squires, J. Am. Chem. Soc. 108, 3139 (1986).
56. L. P. Davis, L. W. Burggraf, and M. S. Gordon, Top. Phys. Organomet. Chem. 3, 75 (1989); M. S. Gordon, T. L. Windus, L. W. Burggraf, and L. P. Davis, J. Am. Chem. Soc. 112, 7167 (1990); T. Taketsugu and M. S. Gordon, J. Phys. Chem. 99, 8462, 14597 (1995); M. S. Gordon, G. Chaban, and T. Taketsugu, ibid. 100, 11512 (1996).
57. L. P. Davis, L. W. Burggraf, and M. S. Gordon, Top. Phys. Organomet. Chem. 3, 75 (1989); M. S. Gordon, T. L. Windus, L. W. Burggraf, and L. P. Davis, J. Am. Chem. Soc. 112, 7167 (1990); T. Taketsugu and M. S. Gordon, J. Phys. Chem. 99, 8462, 14597 (1995); M. S. Gordon, G. Chaban, and T. Taketsugu, ibid. 100, 11512 (1996).
58. L. P. Davis, L. W. Burggraf, and M. S. Gordon, Top. Phys. Organomet. Chem. 3, 75 (1989); M. S. Gordon, T. L. Windus, L. W. Burggraf, and L. P. Davis, J. Am. Chem. Soc. 112, 7167 (1990); T. Taketsugu and M. S. Gordon, J. Phys. Chem. 99, 8462, 14597 (1995); M. S. Gordon, G. Chaban, and T. Taketsugu, ibid. 100, 11512 (1996).
59. L. P. Davis, L. W. Burggraf, and M. S. Gordon, Top. Phys. Organomet. Chem. 3, 75 (1989); M. S. Gordon, T. L. Windus, L. W. Burggraf, and L. P. Davis, J. Am. Chem. Soc. 112, 7167 (1990); T. Taketsugu and M. S. Gordon, J. Phys. Chem. 99, 8462, 14597 (1995); M. S. Gordon, G. Chaban, and T. Taketsugu, ibid. 100, 11512 (1996).
60. H. Wasada and K. Hirao, J. Am. Chem. Soc. 114, 16 (1992).
61. R. S. Berry, J. Chem. Phys. 32, 933 (1960).
62. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972).
63. K. Ruedenberg and K. R. Sundberg, Quantum Chemistry, edited by J. L. Calais, O. Goscinski, J. Linderberg, and Y. Ohrn (Plenum, New York, 1976).
64. W. J. Hehre, R. Ditchfield, R. F. Stewart, and J. A. Pople, J. Chem. Phys. 52, 2769 (1970); W. J. Hehre, R. F. Stewart, and J. A. Pople, Symp. Faraday Soc. 2, 15 (1968); J. Chem. Phys. 51, 2657 (1969).
65. W. J. Hehre, R. Ditchfield, R. F. Stewart, and J. A. Pople, J. Chem. Phys. 52, 2769 (1970); W. J. Hehre, R. F. Stewart, and J. A. Pople, Symp. Faraday Soc. 2, 15 (1968); J. Chem. Phys. 51, 2657 (1969).
66. W. J. Hehre, R. Ditchfield, R. F. Stewart, and J. A. Pople, J. Chem. Phys. 52, 2769 (1970); W. J. Hehre, R. F. Stewart, and J. A. Pople, Symp. Faraday Soc. 2, 15 (1968); J. Chem. Phys. 51, 2657 (1969).