Proton-transfer dynamics in the (HCO3-)2 dimer of KHCO3 from Car-Parrinello and path-integrals molecular dynamics calculations

Acta Crystallographica Section B: Structural Science

Volumn 66, Issue 2, 2010, Pages 222-228

  Dopieralski, Przemyslaw D ^a   Latajka, Zdzislaw ^a   Olovsson, Ivar ^b  

^a UNIVERSITY OF WROC AW   (Poland)

^b UPPSALA UNIVERSITY   (Sweden)

Author keywords

Hydrogen bonding; Molecular dynamics; Neutron diffraction; Proton transfer

Indexed keywords

CAR-PARRINELLO MOLECULAR DYNAMICS; HIGHLY-CORRELATED; HYDROGEN BONDING; HYDROGEN BONDINGS; IR SPECTRUM; MOLECULAR DYNAMICS CALCULATION; PROTON MOTION; TIME GAP; UNIT CELLS;

DYNAMICS; EXPERIMENTS; HYDROGEN; MOLECULAR DYNAMICS; NEUTRON DIFFRACTION; NEUTRONS; OLIGOMERS; PROTON TRANSFER;

HYDROGEN BONDS;

EID: 77949881386     PISSN: 01087681     EISSN: 01087681     Source Type: Journal    
DOI: 10.1107/S0108768110002314     Document Type: Article

References (48)

1. Asvany, O., Kumar, P., Redlich, P. B., Hegemann, I., Schlemmer, S. & Marx, D. (2005). Science, 309, 1219-1222.
2. Benz, S., Haeberlen, U. & Tegenfeldt, J. (1986). J. Magn. Res. 66, 125.
3. Brierley, K. P., Howard, J., Ludmann, C. J., Robson, K., Waddington, T. C. & Tomkinson, J. (1978). Chem. Phys. Lett. 59, 467-471.
4. Car, R. & Parrinello, M. (1985). Phys. Rev. Lett. 55, 2471-2474.
5. Chandler, D. & Wolynes, P. G. (1981). J. Chem. Phys. 74, 4078-4095.
6. CPMD (1990-2008). http://www.cpmd.Org/, Copyright IBM Corp, Copyright MPI für Festkorperforschung Stuttgart.
7. Dopieralski, P., Latajka, Z. & Olovsson, I. (2009). Chem. Phys. Lett. 476, 223-226.
8. Dopieralski, P., Panek, J. & Latajka, Z. (2009). J. Chem. Phys. 130, 164517-164519
9. Eckold, G., Grimm, H. & Stein-Arsic, M. (1992). Physica B, 180, 336-338.
10. Feynman, R. P. & Hibbs, A. R. (1965). Quantum Mechanics and Path Integrals. New York: McGraw-Hill.
11. Fillaux, F. (1983). Chem. Phys. 74, 405-412.
12. Fillaux, F. (2000). Int. Rev. Phys. Chem. 19, 553-564.
13. Fillaux, F., Cousson, A. & Gutmann, M. J. (2006). J. Phys. Condens. Matter, 18, 3229-3249.
14. Fillaux, F., Cousson, A. & Keen, D. (2003). Phys. Rev. B, 67, 054301-54310
15. Fillaux, F., Tomkinson, J. & Penfold, J. (1988). Chem. Phys. 124, 425-437.
16. Forbert, H. (2002). Local program, Version 30.04.2002. Ruhr University Bochum, Germany
17. Humphrey,W., Dalke, A. & Schulten, K. (1996). J. Mol. Graph. 12, 33.
18. Jeffrey, G. A. & Saenger, W. (1991). Hydrogen Bonding in Biological Structures. Berlin: Springer-Verlag.
19. Jezierska, A. & Panek, J. J. (2009). J. Comput. Chem. 30, 1241-1250.
20. Kumar, P. & Marx, D. (2006). Phys. Chem. Chem. Phys. 8, 573-586.
21. Martyna, G. J., Tuckerman, M. & Klein, M. L. (1992). J. Chem. Phys. 97, 2635-2643.
22. Marx, D. & Parrinello, M. (1994). Z. Phys. B, 95, 143-144.
23. Marx, D. & Parrinello, M. (1996). J. Chem. Phys. 104, 4077-4082.
24. Mathias, G. & Marx, D. (2007). Proc. Natl. Acad. Sci. USA, 104, 6980-6985.
25. Miura, Y. S., Tuckerman, M. & Klein, M. L. (1998). J. Chem. Phys. 109, 5290-5299.
26. Nakamoto, K., Anantarama Sarma, Y. & Ogoshi, H. (1965). J. Chem. Phys. 43, 1177-1181.
27. Nitta, I., Tomiie, Y. & Koo, C. H. (1952). Acta Cryst. 5, 292.
28. Nitta, I., Tomiie, Y. & Koo, C. H. (1954). Acta Cryst. 7, 140-141.
29. Nose, S. (1984). Mol. Phys. 52, 255-268.
30. Novak, A., Saumagne, P. & Bock, L. D. C. (1963). J. Chim. Phys. Phys. Chim. Biol. 60, 1385-1394.
31. Odin, C. (2004). J. Phys. Chem B, 108, 7402-7411.
32. Pauling, L. (1960). The Nature of Chemical Bond. Ithaca: Cornell University Press.
33. Pedersen, B. (1968). Acta Cryst. B24, 478-480.
34. Perdew, J. P., Burke, K. & Ernzerhof, M. (1996). Phys. Rev. Lett. 77, 3865-3868.
35. Ramirez, R. P., Lopez-Ciudad, T., Kumar, P. & Marx, D. (2004). J. Chem. Phys. 121, 3973-3984.
36. Rousseau, R., Kleinschmidt, V., Schmitt, U. W. & Marx, D. (2004). Angew. Chem. Int. Ed. 43, 4804-4807.
37. Scheiner, S. (1997). Hydrogen Bonding: A Theoretical Perspective. Oxford University Press.
38. Schuster, P. (1984). Hydrogen Bonds. Berlin: Springer-Verlag.
39. Schuster, P., Zundel, G. & Sandorfy, C. (1976). Editors. The Hydrogen Bond, Recent Developments in Theory and Experiments, Vols. I-III. Amsterdam: North-Holland.
40. Schweizer, K. S., Stratt, R. M., Chandler, D. & Wolynes, P. G. (1981). J. Chem. Phys. 75, 1347-1363.
41. Sugiyama, M., Machida, M., Hanashiro, K., Koyano, N. & Iwata, Y. (1998). Physica B, 241, 367-369.
42. Thomas, J. O., Tellgren, R. & Olovsson, I. (1974a). Acta Cryst. B30, 1155-1166.
43. Thomas, J. O., Tellgren, R. & Olovsson, I. (1974b). Acta Cryst. B30, 2540-2549.
44. Troullier, N. & Martins, J. L. (1991). Phys. Rev. B, 43, 1993-2006.
45. Tuckerman, M. (2002). NIC Series, 10, 269-298.
46. Tuckerman, M., Marx, D., Klein, M. L. & Parrinello, M. (1996). J. Chem. Phys. 104, 5579-5588.
47. Ushiyama, H. & Takatsuka, K. (2001). J. Chem. Phys. 115, 5903-5912.
48. Wójcik, M. J., Tatara, W. & Ikeda, S. (2002). J. Mol. Struct. 614, 109-115.