Reaction pathways and projection operators: Application to string methods

Journal of Computational Chemistry

Volumn 25, Issue 10, 2004, Pages 1277-1285

  Quapp, Wolfgang ^a  

^a UNIVERSITY OF LEIPZIG   (Germany)

Author keywords

Chain methods; Gradient extremal; IRC; Newton trajectory; Potential energy surface; Projected gradient; Reaction path

Indexed keywords

DECOMPOSITION; ITERATIVE METHODS; MATHEMATICAL MODELS; MATHEMATICAL OPERATORS; MOLECULAR DYNAMICS; PARAMETER ESTIMATION; POTENTIAL ENERGY; VECTORS;

INTRINSIC REACTION COORDINATES (IRC); NEWTON TRAJECTORIES; POTENTIAL ENERGY SURFACES; PROJECTED GRADIENTS;

REACTION KINETICS;

EID: 3042596593     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20053     Document Type: Article

References (42)

1. Mezey, P. G. Potential Energy Hypersurfaces; Elsevier: Amsterdam, 1987.
2. Heidrich, D., Ed. The Reaction Path in Chemistry: Current Approaches and Perspectives; Kluwer: Dordrecht, 1995.
3. Fukui, K. J Phys Chem 1970, 74, 4161.
4. Williams, I. H.; Maggiora, G. M. J Mol Struct (Theochem) 1982, 89, 365.
5. Czerminski, R.; Elber, R. J Chem Phys 1990, 92, 5580.
6. Quapp, W.; Hirsch, M.; Imig, O.; Heidrich, D. J Comput Chem 1998, 19, 1087.
7. Quapp, W.; Hirsch, M.; Heidrich, D. Theor Chem Acc 1998, 100, 285.
8. Hoffman, D. K.; Nord, R. S.; Ruedenberg, K. Theor Chim Acta 1986, 69, 265.
9. González, J.; Giménez, X.; Bofill, J. M. Phys Chem Chem Phys 2002, 4, 2921.
10. Liotard, D. A.; Penot, J. P. In Study of Critical Phenomena; DellaDora, J.; Demongeot, J.; Lacolle, B., Eds. Springer: Berlin, 1981; p. 213.
11. Ulitzky, A.; Elber, R. J Chem Phys 1990, 92, 1510.
12. Stacho, L. L.; Ban, M. I. Comput Chem 1993, 17, 21.
13. Henkelman, G.; Jónsson, H. J Chem Phys 2000, 113, 9978.
14. Quapp, W. e-mail: quapp@rz.uni-leipzig.de; Web: www.mathematik. uni-leipzig.de/MI/quapp/string.
15. Hubbard, J. H.; West, B. H. Differential Equations, A Dynamical System Approach, Part I; Springer: New York, 1991.
16. Quapp, W. Chem Phys Lett 1996, 253, 286.
17. Quapp, W. J Comput Chem 2001, 22, 537.
18. Yagi, K.; Taketsugu, T.; Hirao, K. J Chem Phys 2001, 115, 10647.
19. Ren, W. Comm Math Sci 2003, 1, 377; E., W.; Ren, W.; Vanden-Eijnden, E. Phys Rev B 2002, 66, 052301-1-4.
20. Ren, W. Comm Math Sci 2003, 1, 377; E., W.; Ren, W.; Vanden-Eijnden, E. Phys Rev B 2002, 66, 052301-1-4.
21. Anglada, J. M.; Besalú, E.; Bofill, J. M.; Crehuet, R. J Comput Chem 2001, 22, 387; Bofill, J. M.; Anglada, J. M. Theor Chem Acc 2001, 105, 463; Crehuet, R.; Bofill, J. M.; Anglada, J. M. Theor Chem Acc 2002, 107, 130.
22. Anglada, J. M.; Besalú, E.; Bofill, J. M.; Crehuet, R. J Comput Chem 2001, 22, 387; Bofill, J. M.; Anglada, J. M. Theor Chem Acc 2001, 105, 463; Crehuet, R.; Bofill, J. M.; Anglada, J. M. Theor Chem Acc 2002, 107, 130.
23. Anglada, J. M.; Besalú, E.; Bofill, J. M.; Crehuet, R. J Comput Chem 2001, 22, 387; Bofill, J. M.; Anglada, J. M. Theor Chem Acc 2001, 105, 463; Crehuet, R.; Bofill, J. M.; Anglada, J. M. Theor Chem Acc 2002, 107, 130.
24. Müller, K.; Brown, L. D. Theor Chim Acta 1979, 53, 75.
25. Quapp, W. J Theor Comput Chem 2003, 2, 385.
26. Gonzalez, J.; Giménez, X.; Bofill, J. M. J Chem Phys 2002, 116, 8713.
27. Lennard-Jones, J. E. Proc R Soc Lond Ser A 1924, 106, 463.
28. Matro, A.; Freeman, D. L.; Doll, J. D. J Chem Phys 1994, 101, 10458.
29. Chaudhury, P.; Bhattacharyya, S. P.; Quapp, W. Chem Phys 2000, 253, 295.
30. Trygubenko, S. A.; Wales, D. J. J Chem Phys 2004, 120, 2082.
31. Pancir, S. Collect Czech Chem Commun 1975, 40, 1112.
32. Basilevsky, M. V.; Shamov, A. G. Chem Phys 1981, 60, 347.
33. Sun, J.-Q.; Ruedenberg, K. J Chem Phys 1993, 98, 9707.
34. Quapp, W.; Imig, O.; Heidrich, D. In The Reaction Path in Chemistry: Current Approaches and Perspectives; Heidrich, D. Ed.; Kluwer: Dordrecht, 1995; p. 137.
35. Branin, F. H. IBM J Res Dev 1972, 16, 504.
36. Jongen, H. T.; Jonker, P.; Twilt, F. Nonlinear Optimization in Finite Dimensions - Morse Theory, Chebychev Approximation, Transversality, Flows, Parametric Aspects; Kluwer: Dordrecht, 2000.
37. Quapp, W.; Hirsch, M.; Heidrich, D. Theor Chem Acc 2000, 105, 145.
38. Quapp, W. Comput Math Appl 2001, 41, 407.
39. Quapp, W. Optimization 2003, 52, 317.
40. Bofill, J. M. J Comput Chem 1994, 15, 1.
41. Miller, W.; Handy, N. C.; Adams, J. E. J Chem Phys 1980, 72, 99.
42. Chu, J.-W.; Trout, B. L.; Brooks, B. R. J Chem Phys 2003, 119, 12708.