Generalized reaction-path Hamiltonian dynamics

Theoretical Chemistry Accounts

Volumn 112, Issue 2, 2004, Pages 75-83

  González, Javier ^a   Giménez, Xavier ^a   Bofill, Josep Maria ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

Author keywords

Classical dynamics; Molecular dynamics; Reaction path; Reaction path Hamiltonian

Indexed keywords

ANALYTIC METHOD; ARTICLE; CHEMICAL REACTION; HAMILTON SCALE; MATHEMATICAL MODEL; MOLECULAR DYNAMICS;

EID: 6344239427     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-004-0571-6     Document Type: Article

References (43)

1. Kraka E (1998) In: Schleyer PvR (ed) Encyclopedia of computational chemistry. Wiley, New York, p 2437
2. Billing GD, Mikkelsen KV (1997) Advanced molecular dynamics and chemical kinetics. Wiley, New York
3. Schatz GC, Ratner MA (1993) Quantum mechanics in chemistry. Prentice Hall, New York
4. Miller WH, Handy NC, Adams JE (1980) J Chem Phys 72:99
5. Miller WH (1983) J Phys Chem 87:3811
6. Carrington T Jr, Miller WH (1984) J Chem Phys 81:3942
7. Billing GD (1996) Mol Phys 89:355
8. Koch A, Billing GD (1997) J Chem Phys 107:7242
9. Colletti C, Billing GD (1999) Phys Chem Chem Phys 1:4141
10. González J, Giménez X, Bofill JM (2001) J Phys Chem A 105:5022
11. González J, Giménez X, Bofill JM (2002) J Chem Phys 116:8713
12. (a) Hofacker GL (1963) Z Naturforsch 18a: 607;
13. (b) Marcus RA (1966) J Chem Phys 45:4493;
14. (c) Marcus RA (1968) J Chem Phys 49:2610;
15. (d) Marcus RA (1968) J Chem Phys 49:2617;
16. (e) Hofacker GL, Levine RD (1975) Chem Phys Lett 33:2769
17. Fukui K (1981) Acc Chem Res 14:363
18. González C, Schlegel HB (1990) J Phys Chem 94:5523
19. Quapp W, Heidrich D (1984) Theor Chim Acta 66:245
20. Quapp W, Hirsch M, Heidrich D (1998) Theor Chim Acta 100:285
21. Courant R, Hilbert D (1950) Methods in mathematical physics. Wiley, New York
22. Arnold VI (1997) Métodos matemáticos de la mecánica clásica. Mir, Moscow (Spanish translation of the 1984 Russian edition)
23. Quapp W, Hirsch M, Imig O, Heidrich D (1998) J Comput Chem 19:4087
24. Crehuet R, Bofill JM, Anglada JM (2002) Theor Chim Acta 107:130
25. Cui Q, Karplus M (2002) J Phys Chem B 106:1768
26. (a) Fang JY, Hammes-Schiffer S (1998) J Chem Phys 108:7085;
27. (b) Fang JY, Hammes-Schiffer S (1998) J Chem Phys 109:7051
28. Nguyen KA, Jackels CF, Truhlar DG (1996) J Chem Phys 104:6491
29. Song K, Peslherbe GA, Hase WL, Dobbyn AJ, Stumpf M, Schinke R (1995) J Chem Phys 103:8891
30. Taketsugu T, Gordon MS (1996) J Chem Phys 104:2834
31. Okuno Y (2000) J Chem Phys 113:3130
32. González J, Giménez X, Bofill JM (2002) Phys Chem Chem Phys 4:2921
33. Yamashita K, Miller WH (1985) J Chem Phys 82:5475
34. Billing GD (1984) Chem Phys 89:199
35. Billing GD (1989) Chem Phys 135:423
36. Billing GD (1990) Chem Phys 146:63
37. Billing GD (1992) Chem Phys 159:109
38. Billing GD (1992) Chem Phys 161:245
39. Billing GD (2002) Chem Phys 277:325
40. (a) Huarte-Larrañaga F, Manthe U (2000) J Chem Phys 113:5115 (2000);
41. (b) Huarte-Larrañaga F, Manthe U (2001) J Phys Chem A 105: 2522;
42. (c) Huarte-Larrañaga F, Manthe U (2002) J Chem Phys 116:2863
43. Bowman JM, Wang D, Huang X, Huarte-Larrañaga F, Manthe U (2001) J Chem Phys 114:9683