Proton transfer dynamics in acetylacetone: A mixed quantum-classical simulation of vibrational spectra

Journal of Physical Chemistry A

Volumn 105, Issue 10, 2001, Pages 2045-2051

  Mavri, Janez ^a   Grdadolnik, Jože ^a  

^a NATIONAL INSTITUTE OF CHEMISTRY   (Slovenia)

Author keywords

[No Author keywords available]

Indexed keywords

ACETYLACETONE; DENSITY MATRIX EVOLUTION (DME);

CARBON MONOXIDE; CHEMICAL RELAXATION; COMPUTER SIMULATION; FOURIER TRANSFORMS; HYDROGEN BONDS; MATRIX ALGEBRA; MOLECULAR VIBRATIONS; PROTONS; QUANTUM THEORY;

ACETONE;

EID: 0035868968     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp003671s     Document Type: Article

References (75)

1. Borstnik, B. Chem. Phys. 1976, 15, 391.
2. Hadži, D.; Bratos, S. In The Hydrogen Bond Theory; Schuster, P., Zundel, G., Sandorfy, C., Eds.; North-Holland: Amsterdam, 1976; p 567.
3. Marechal, Y. J. Chem. Phys. 1987, 87, 6344.
4. Witkowski, A.; Wojcik, M. Chem. Phys. 1973, 1, 9.
5. Henri-Rousseau, O.; Blaise, P. In Advances in Chemical Physics; Prigogine, I., Rice, S. A., Eds.; J. Wiley: New York, 1998; Vol. 103, pp 1-186.
6. Wood, K. A.; Strauss, H. L. J. Phys. Chem. 1990, 94, 5677-5684.
7. Bratos, S. J. Chem. Phys. 1975, 63, 3499.
8. Bratos, S.; Ratajczak, H. J. Chem. Phys. 1982, 67, 77.
9. Janoschek, R.; Weideman, E. G.; Pfeifer, H.; Zundel, G. J. Am. Chem. Soc. 1972, 94, 2387.
10. Zundel, G. Proton Polarizability of Hydrogen Bonds and Proton-Transfer Processes, Their Role in Electrochemistry and Biology; Institut für Physikalische Chemie der Universität München: Germany, 1997.
11. Laria, D.; Ciccotti, G.; Ferrario, M.; Kapral, R. J. Chem. Phys. 1992, 97, 378-388.
12. Borgis, D.; Tarjus, G.; Azzouz, H. J. Phys. Chem. 1992, 96, 3188-3191.
13. Borgis, D.; Tarjus, G.; Azzouz, H. J. Chem. Phys. 1992, 97, 1390-1400.
14. Bala, P.; Lesyng, B.; Truong, T. N.; McCammon, J. A. In Molecular Aspects of Biotechnology: Computational Models and Theories; Bertran, J., Ed.; Kluwer: Dordrecht, The Netherlands, 1992; pp 299-326.
15. Bala, P.; Lesyng, B.; McCammon, J. A. Chem. Phys. 1994, 180, 271-285.
16. Bala, P.; Lesyng, B.; Truong, T. N.; McCammon, J. A. In Quantum Mechanical Simulation Methods for Studying Biological Systems; Bicout, D., Field, M. Eds.; Springer: Berlin, 1996.
17. Bala, P.; Grochowski, P.; Lesyng, B.; McCammon, J. A. J. Phys. Chem. 1996, 100, 2535-2545.
18. Lobaugh, J.; Voth, G. A. J. Chem. Phys. 1994, 100, 3039-3047.
19. Lobaugh, J.; Voth, G. A. J. Chem. Phys. 1996, 104, 2056-2069.
20. Gillan, M. J. Philos. Mag. A 1988, 58, 257-283.
21. Li, D.; Voth, G. A. J. Phys. Chem. 1991, 95, 10425-10431.
22. Consta, S.; Kapral, R. J. Chem. Phys. 1996, 104, 4581-4590.
23. Hammes-Schiffer, S.; Tully, I. C. J. Chem. Phys. 1994, 101, 4657-4667.
24. Hammes-Schiffer, S.; Tully, J. C. J. Phys. Chem. 1995, 99, 5793-5797.
25. Hammes-Schiffer, S. J. Chem. Phys. 1996, 105, 2236-2246.
26. Drukker, K.; Hammes-Schiffer, S. J. Chem. Phys. 1997, 107, 363-374.
27. Fang, J.-Y.; Hammes-Schiffer, S. J. Chem. Phys. 1997, 106, 8442-8454.
28. Fang, J.-Y.; Hammes-Schiffer, S. J. Chem. Phys. 1997, 107, 5727-5739.
29. Fang, J.-Y.; Hammes-Schiffer, S. J. Chem. Phys. 1997, 107, 8933-8939.
30. Morelli, J.; Hammes-Schiffer, S. Chem. Phys. Lett. 1997, 269, 161-170.
31. Marx, D.;.Parrinello, M. H. Chem. Phys. 1996, 104, 4077.
32. Stich, I.; Marx, D.; Parrinello, M.; Terakura, K. J. Chem. Phys. 1997, 107, 9482-9492.
33. Tuckerman, M.; Laasonen, K.; Sprik, M.; Parrinello, M. J. Chem. Phys. 1995, 103, 150-161.
34. Mavri, J.; Berendsen, H. J. C.; van Gunsteren, W. J. Phys. Chem. 1993, 97, 13469-13476.
35. Mavri, J.; Berendsen, H. J. C. J. Phys. Chem. 1995, 99, 12711-12717.
36. van der Spoel, D.; Berendsen, H. J. C. Determination of proton-transfer rate constants using ab initio, molecular dynamics, and density matrix evolution calculations. In Pacific Symposium on Biocomputing 1996; World Scientific: Singapore, 1995; pp 1-14.
37. Karmacharya, R.; Schwartz, S. D. J. Chem. Phys. 1999, 110, 7376-7381.
38. Cukier, R. I. J. Phys. Chem. A 1999, 103, 5989-5995.
39. Loerting, T.; Liedl, K. R. J. Am Chem. Soc. 1998, 120, 12595-12600.
40. Vuilleumier, R.; Borgis, D. Chem. Phys. Lett. 1998, 284, 71-77.
41. Decornez, H.; Drukker, K.; Hammes-Schiffer, S. J. Phys Chem. A 1999, 103, 2891-2898.
42. Fang, J. Y.; Hammes-Schiffer, S. J. Chem. Phys. 1999, 110, 11166-11175.
43. Ando, K.; Hynes, J. T. J. Phys Chem. A 1999, 103, 10398-10408.
44. Doslic, N.; Kuhn, O.; Manz, J. Ber. Bunsen-Ges. Phys. Chem. 1998, 102, 292-297.
45. Doslic, N.; Kuhn, O.; Manz, J.; Sunderman, K. J. Phys. Chem. A 1998, 102, 9645-9650.
46. Doslic, N.; Sunderman, K.; Gonzalez, L.; Mo, O.; Kuhn, O. Phys. Chem. Chem. Phys. 1999, 1, 1249-1257.
47. Ando, K.; Hynes, J. T. J. Phys Chem. B 1997, 101, 10464-10478.
48. Billeter, S.; van Gunsteren, W. J. Phys. Chem. A 2000, 104, 3276-3286.
49. Thomson, W. H.; Hynes, J. T. J. Am. Chem. Soc. 2000, 122, 6278-6286.
50. van Gunsteren, W. F.; Berendsen, H. J. C. Angew. Chem., Int. Ed. Engl. 1990, 29, 992-1023.
51. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471-2474.
52. Marx, D.; Parrinello, M. Science 1996, 271, 179.
53. Marx, D.; Hutter, J. Chapter Ab initio molecular dynamics: Theory and implementations; John von Neumann Institute for Computing, Forschungszentrum Jülich: Jülien, Germany, 2000; pp 1-149.
54. Heller, E. J. J. Chem. Phys. 1976, 64, 63-73.
55. Tully, J. C. J. Chem. Phys. 1990, 93, 1061-1071.
56. Berendsen, H. J. C.; Mavri, J. J. Phys. Chem. 1993, 97, 13464-13468.
57. Mavri, J.; Berendsen, H. J. C. Phys. Rev. E 1994, 50, 198-204.
58. Mavri, J.; Lensink, M.; Berendsen, H. J. C. Mol. Phys. 1994, 82, 1249-1257.
59. Lensink, M. F.; Mavri, J.; Berendsen, H. J. C. J. Comput. Chem. 1994, 17, 1287-1295.
60. Mavri, J.; van der Spoel, D.; Berendsen, H. J. C. J. Phys. Chem., to be submitted.
61. Mavri, J.; Grdadolnik, J. J. Phys. Chem. A 2001, 105, 2039.
62. van Gunsteren, W. F.; Berendsen, H. J. C. In GROMOS-87 manual; Biomos, B.V. Ed.; Nijenborgh 4, 9747 AG Groningen, The Netherlands, 1987.
63. Besler, B. H.; Merz, K. M., Jr.; Kollman, P. A. J. Comput. Chem. 1990, 77 (4), 431-439.
64. Miertǔs, S.; Scrocco, E.; Tomasi, J. Chem. Phys. 1981, 55, 117.
65. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, revision B.3; Gaussian, Inc.: Pittsburgh, PA, 1995.
66. Tironi, I. G.; van Gunsteren, W. F. Mol. Phys. 1994, 83, 381-403.
67. Ryckaert, J. P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1997, 23, 327-341.
68. Szabo, A.; Ostlund, N. S. Modern Qunatum Chemistry; Macmillan: New York, 1982.
69. Steinbach, P. J.; Brooks, B. R. J. Comput. Chem. 1994.
70. Berendsen, H. J. C.; Postma, J. P. M.; DiNola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 8.
71. Bratož, S.; Hadži, D.; Rossmy, G. Trans. Faraday Soc. 1956, 52, 1956.
72. Ernstbrunner, E. E. J. Chem. Soc. A 1970, p 1558.
73. Borgis, D.; Hynes, J. T. J. Chem. Phys. 1991, 94, 3619-3628.
74. Fedorowitz, A.; Mavri, J.; Bala, P.; Koll, A. Chem. Phys. Lett. 1998, 289, 457-462.
75. Mavri, J. Mol. Simul. 2000, 23, 389-411.