How does a reaction path branching take place? A classification of bifurcation events

Journal of Molecular Structure

Volumn 695-696, Issue , 2004, Pages 95-101

  Quapp, Wolfgang ^a  

^a UNIVERSITY OF LEIPZIG   (Germany)

Author keywords

Classification of VRIs; Pitchfork bifurcation; Projected gradient; Reaction path bifurcation; Valley ridge inflection point

Indexed keywords

ARTICLE; CHEMICAL REACTION; ENERGY ABSORPTION; MOLECULAR INTERACTION; OSCILLATORY POTENTIAL; REACTION ANALYSIS;

EID: 2542475340     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2003.10.034     Document Type: Article

References (66)

1. Wilson E.B., Decius J.C., Cross P.C. Molecular Vibrations. 1955;McGraw-Hill, New York
2. Winnewisser B.P., Watson J.K.G. J. Mol. Spectrosc. 205:2001;227-231
3. Hougen J.T., Bunker P., Johnes J.W.C. J. Mol. Spectrosc. 34:1970;136-172
4. Quapp W., Klee S., Mellau G.C., Albert S., Maki A. J. Mol. Spectrosc. 167:1994;375-382
5. Quapp W., Melnikov V., Mellau G.C. J. Mol. Spectrosc. 211:2002;184-197
6. Yamada K., Winnewisser M. Z. Naturf. 31 a:1976;136-144
7. Winnewisser B.P. in: Molecular Spectroscopy: Modern Research. vol. III:1985;Academic Press, Orlando. pp. 321-419, Chapter 6
8. Quapp W., Winnewisser B.P. J. Math. Chem. 14:1993;259-285
9. Quapp W., Albert S., Winnewisser B.P., Winnewisser M. J. Mol. Spectrosc. 160:1993;540-553
10. Zewail A.H. J. Phys. Chem. 104:2000;5660-5694
11. Miller W., Handy N.C., Adams J.E. J. Chem. Phys. 72:1980;99-112
12. Jensen F. Theor. Chem. Acc. 99:1998;295-300
13. Shaik S., Schlegel H.B., Wolfe S. Theoretical Aspects of Physical Organic Chemistry, The SN2 Mechanism. 1992;Wiley, NewYork. Fig. 2.12, p. 79
14. Baker J., Gill P.M.W. J. Comput. Chem. 9:1988;465-475
15. Quapp W., Hirsch M., Heidrich D. Theor. Chem. Acc. 2003;. accepted
16. Taketsugu T., Wales D.J. Mol. Phys. 100:2002;2793-2806
17. Metiu H., Ross J., Silbey R., George T.F. J. Chem. Phys. 61:1974;3200-3209
18. Valtazanos P., Ruedenberg K. Theoret. Chim. Acta. 69:1986;281-307
19. Quapp W., Hirsch M., Heidrich D. Theoret. Chem. Acc. 100:1998;285-299
20. Hirsch M., Quapp W., Heidrich D. Phys. Chem. Chem. Phys. 1:1999;5291-5299
21. Quapp W., Melnikov V. Phys. Chem. Chem. Phys. 3:2001;2735-2741
22. Fukui K. J. Phys. Chem. 74:1970;4161-4163
23. Tachibana A., Fukui K. Theoret. Chim. Acta. 49:1978;321-347
24. Quapp W., Heidrich D. Theoret. Chim. Acta. 66:1984;245-260
25. Garrett B.L., Redmon M.J., Steckler R., Truhlar D.G., Baldridge K.K., Bartol D., Schmidt M.V., Gordon M.S. J. Phys. Chem. 92:1988;1476-1488
26. Schlegel H.B. J. Chem. Soc., Faraday Trans. 90:1994;1569-1574
27. Yanai T., Taketsugu T., Hirano H. J. Chem. Phys. 107:1997;1137-1146
28. Kumeda Y., Taketsugu T. J. Chem. Phys. 113:2000;477-484
29. Shustov G.V., Rauk A. J. Org. Chem. 63:1998;5413-5422
30. Braña P., Menéndez B., Fernández T., Sordo J.A. J. Phys. Chem. 104:2000;10842-10854
31. Valdés H., Sordo J.A. Chem. Phys. Lett. 333:2001;169-180
32. Quapp W. J. Chem. Soc., Faraday Trans. 90:1994;1607-1609
33. Bauschlicher C.W., Schaefer H.F. III, Bender C.F. J. Am. Chem. Soc. 98:1976;1653-1658
34. Czerminski R., Elber R. J. Chem. Phys. 92:1990;5580-5601
35. Steckler R., Truhlar D.G. J. Chem. Phys. 93:1990;6570-6577
36. Ayala P.Y., Schlegel H.B. J. Chem. Phys. 107:1997;375-384. scheme 7
37. Müller K. Angew. Chem. 92:1980;1-14
38. Müller K., Brown L.D. Theor. Chim. Acta. 53:1979;75-93
39. Williams I.H., Maggiora G.M. J. Mol. Struct. (Theochem). 89:1982;365-378
40. Cioslowski J., Scott A.P., Radon L. Mol. Phys. 91:1997;413-420
41. Quapp W., Hirsch M., Imig O., Heidrich D. J. Comput. Chem. 19:1998;1087-1100
42. Quapp W. J. Comput. Chem. 22:2001;537-540
43. Hirsch M., Quapp W. J. Comput. Chem. 23:2002;887-894
44. Branin F.H. Jr. IBM. J. Res. Dev. 16:1972;504-522
45. Quapp W., Heidrich D. J. Mol. Struct. THEOCHEM. 585:2002;105-117
46. Bakken V., Danovich D., Shaik S., Schlegel H.B. J. Am. Chem. Soc. 123:2001;130-134
47. Windhorn L., Yeston J.S., Witte T., Fuß W., Motzkus M., Proch D., Kompa K.-L. J. Chem. Phys. 119:2003;641-645
48. Papakondylis A., Mavridis A. J. Phys. Chem. A. 103:1999;1255-1259
49. Issacson A.D. Heidrich D. The Reaction Path in Chemistry: Current Approaches and Perspectives. 1995;191-228 Kluwer, Dordrecht
50. Truhlar D.G. Heidrich D. The Reaction Path in Chemistry: Current Approaches and Perspectives. 1995;191-228 Kluwer, Dordrecht
51. Komatsuzaki T., Nagaoka M. Chem. Phys. Lett. 265:1997;91-98
52. Nobusada K., Tolstikhin O.I., Nakamura H. J. Chem. Phys. 108:1998;8922-8930
53. Quapp W. J. Theor. Comput. Chem. 2:2003;385-418
54. Ruedenberg K., Sun J.-Q. J. Chem. Phys. 100:1994;5836-5848
55. Manolopoulos D.E., Stark K., Werner H.-J., Arnold D.N., Badfort S.E., Neumark D.M. Science. 262:1993;1852-1855
56. cf. also Alexander M.H., Manolopoulos D.E., Werner H.-J. J. Chem. Phys. 113:2000;11084-11100. and refs therein
57. Bian W.S., Werner H.-J. J. Chem. Phys. 112:2000;220-229
58. Aoiz F.J., Bañares L., Castillo J.F., Menéndez M., Skouteris D., Werner H.-J. J. Chem. Phys. 115:2001;2074-2081. Fig. 8(a)
59. Choi T.H., Park S.T., Kim M.S. J. Chem. Phys. 114:2001;6051-6057
60. Lasorne B., Dive G., Lauvergnat D., Desouter-Lecomte M. J. Chem. Phys. 118:2003;5831-5840
61. Smeyers Y.G., Villa M., Senet M.L. J. Mol. Spectrosc. 177:1996;66-73
62. Gonzàlez J., Gimènez X., Bofill J.M. J. Chem. Phys. 116:2002;8713-8722
63. Miller J., Furst J. Nielsen M. Scale-Space 99. Lecture Notes in Computer Science. 1999;93-104 Springer, Heidelberg
64. J. Miller, PhD Thesis, University of North Carolina, 1998.
65. Callegari A., Pearman R., Choi S., Engels P., Srivastavan H., Gruebele M., Lehmann K.K., Scoles G. Mol. Phys. 101:2003;551-568
66. Nesbitt D.J., Field R.W. J. Phys. Chem. 100:1996;12735-12756