Dissociation of hydrogen chloride and proton transfer in liquid glycerol: An ab initio molecular dynamics study

Journal of Physical Chemistry B

Volumn 108, Issue 51, 2004, Pages 19647-19656

  Zhuang, Wei ^a   Dellago, Christoph ^b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

GROTTHUS MECHANISMS; HYDROGEN CHLORIDE; MOLECULAR BEAM SCATTERING; PROTON TRANSFER;

COMPUTER SIMULATION; DISSOCIATION; FREE ENERGY; HYDROCHLORIC ACID; HYDROGEN INORGANIC COMPOUNDS; MOLECULAR BEAM EPITAXY; MOLECULAR DYNAMICS; OZONE; PERMITTIVITY; VISCOSITY;

GLYCEROL;

EID: 11444249998     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp047676r     Document Type: Article

References (57)

1. Molina, M. J. Pure Appl. Chem. 1996, 68, 174-1756.
2. Molina, M. J.; in Nobel Lectures, Chemistry 1991-1995; World Scientific Publishing: Singapore 1997.
3. Laasonen, K.; Klein, M. L.;. Am. Chem. Soc. 1994, 116, 11620.
4. Laasonen, K.; Klein, M. L. J. Phys. Chem. B 1997, 101, 98.
5. Ando, K.; Hynes, J. T. J. Phys. Chem. B 1997, 101, 10464.
6. Devlin, J. P.; Uras, N.; Sadlej, J.; Buch, V. Nature 2002, 417, 269.
7. Packer, M. J.; Clary, D. C. J. Phys. Chem. 1995, 99, 14323.
8. Re, S.; Osamura, Y.; Suzuki. Y.; Schaefer, H. F., III. J. Chem. Phys. 1998, 109, 973.
9. Chaban, G. M.; Gerber, R. B.; Janda, K. C. J. Phys. Chem. A 2000, 105, 8323.
10. Svanberg, M.; Pettersson, J.; Bolton, K. J. Phys. Chem. A 2000, 104, 5787.
11. Robertson, S. H.; Clary, D. C. Faraday Discuss. 1995, 100, 309.
12. Gertner, B. J.; Hynes, J. T. Faraday Discuss. 1998, 110, 301.
13. Allouche, A.; Couturier-Tamburelli, I.; Chiavassa, T. J. Phys. Chem. B 2000, 104, 1497.
14. Mantz, Y. A.; Geiger, F. M.; Molina, L. T.; Molina, M. J.; Trout, B. L. Chem. Phys. Leu. 2001, 348, 285.
15. Ringeisen, B. R.; Muenter, A. H.; Naihanson, G. M. J. Phys. Chem. B 2002, 106, 4988.
16. Ringeisen, B. R.; Muenter, A. H.; Nathanson, G. M. J. Phys. Chem. B 2002, 106, 4999.
17. Root, L. J.; Stillinger, F. H. J. Chem. Phys. 1989, 90, 1200.
18. Grubbs, W. T.; MacPhail, R. A. J. Chem. Phys. 1994, 100, 2561
19. Wuttke, J.; Heraandez, J.; Li, G.; Coddens, G.; Cummins, H. Z.; Fujara, F.; Petry, W.; Sillescu, H. Phys. Rev. Lett. 1994, 72, 3052.
20. Mazur, P. Science 1970, 168, 939.
21. Reference deleted in proof.
22. Root, L. J.; Berne. B. J. J. Chem. Phys. 1997, 707, 4350.
23. Erdey-Grúz, T.; Majthényi, L.; Nagy-Czakó, I. Acta Chim. Acad. Sci. Hung. 1967, 53, 29.
24. Tomlinson, D. J. Mol. Phys. 1972, 25, 735.
25. Grotthuss, C. J. T. Ann. Chim. 1806, 58, 54.
26. Agmon, N. Isr. J. Chem. 1999, 39, 493.
27. Geissler, P. L.; Dellago, C.; Chandler, D.; Hutter, J.; Parrinello, M. Science 2001, 291, 2121.
28. Tuckerman, M. E.; Laasonen, K.; Sprik, M.; Parrinello, M. J. Chem. Phys. 1995, 103, 150.
29. Marx, D.; Tuckerman, M. E.; Hutter, J.; Parrinello, M. Nature 1999, 397, 601.
30. Liu, Y.; Tuckerman, M. E. J. Phys. Chem. B 2001, 105, 6598.
31. Kim, D.; Klein, M. L. J. Am. Chem. Soc. 1999, 121, 11251.
32. Dellago, C.; Naor, M. M.; Hummer, G. Phys. Rev. Lett. 2003, 90, 105902.
33. Chorny, I.; Benjamin, I.; Nathanson, G. M. J. Phys. Chem. B 2004, 108, 995.
34. Åquist, J.; Warshel, A. Chem. Rev. 1993, 93, 2523.
35. Vuilleumier, R.; Borgis, D. J. Chem. Phys. 1999, 111, 4251.
36. Schmitt, U. W.; Voth, G. A. J. Chem. Phys. 1999, 111, 9361.
37. Cuma, M.; Schmitt, U. W.; Voth, G. A. Chem. Phys. 2000, 258, 187.
38. Cuma, M.; Schmitt, U. W.; Voth, G. A. J. Phys. Chem. A 2001, 105, 2814.
39. Parrinello, M. Comput. Sci. Eng. 2000, 2, 22.
40. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
41. Kuo, I. W.; Mundy, C. J. Science 2004, 303, 658.
42. CPMD, Copyright IBM Corp 1990-2001, Copyright MPI für Festkörperforschung Stuttgart 1997-2001.
43. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
44. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
45. Sprik, M.; Hutter, J.; Parrinello, M. J. Chem. Phys. 1996, 105, 1142.
46. Diraison, M.; Martina, G. J.; Tuckerman, M. E. J. Chem. Phys. 1999, 111, 1096.
47. Goedecker, S.; Teter, M.; Hutter, J. Phys. Rev. B 1996, 54, 1703.
48. CRC Handbook of Chemistry and Physics, 77th ed.; CRC Press: Boca Raton, FL, 1996.
49. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; Stales, D. J.; Swaminathan, S.; Karplus, M. J. Comput. Chem. 1983, 4, 18-217.
50. Foloppe, N.; MacKerell, A. D. J. Comput. Chem. 2000, 21, 86.
51. Andersen, H. C. J. Chem. Phys. 1980, 72, 2384.
52. Nose, S.; Klein, M. L. Mol Phys. 1983, 50, 1055.
53. Hoover, W. G. Phys. Rev. A 1985, 31, 1695.
54. Chelli, R.; Procacci, P.; Cardini, G.; Califano, S. Phys. Chem. Chem. Phys. 1999, 1, 871.
55. Chelli, R.; Procacci, P.; Cardini, G.; Califano, S. Phys. Chem. Chem. Phys. 1999, 1, 879.
56. Luzar, A.; Chandler, D. Nature 1996, 379, 55.
57. Luzar, A.; Chandler, D. Phys. Rev. Lett. 1996, 76, 928.