DFT:B3LYP ab initio molecular dynamics study of the Zundel and Eigen proton complexes, H5O2+ and H9O4+, in the triplet state in gas phase and solution

Journal of Chemical Physics

Volumn 120, Issue 3, 2004, Pages 1217-1222

  Tulub, Alexander A ^a,b  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

^b UNIVERSITY OF GUELPH   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; HYDROGEN BONDS; MOLECULES; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; PROTONS; SOLUTIONS; WATER;

GAS PHASE; PROTON COMPLEXES; WATER MOLECULES;

MOLECULAR DYNAMICS;

EID: 1142305955     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1632473     Document Type: Article

References (39)

1. C. J. T. de Grötthus, Ann. Chim. (Paris) 58, 54 (1806).
2. D. Marx, M. E. Tuckerman, J. Hutter, and M. Parrinello, Nature (London) 397, 601 (1999).
3. T. J. F. Day, U. W. Schmitt, and G. A. Voth, J. Am. Chem. Soc. 122, 12027 (2000).
4. J. A. LaVerne and S. M. Pimblott, J. Phys. Chem. A 104, 9820 (2000).
5. U. W. Schmitt and G. A. Voth, J. Phys. Chem. A 111, 9361 (1999).
6. M. A. Lill and V. Helms, J. Chem. Phys. 114, 1125 (2001).
7. R. Vuilleumier and D. Borgis, J. Chem. Phys. 111, 4251 (1999).
8. F. Di Giacomo, F. A. Gianturco, F. Raganelli, and F. Schneider, J. Chem. Phys. 101, 3952 (1994).
9. F. A. Gianturco, F. Raganelli, and F. de Giacomo, J. Phys. Chem. 99, 64 (1995).
10. O. A. Ponomarev and E. E. Fesenko, Biofizika 45, 389 (2000).
11. S. V. Shevkunov and A. Vegiri, J. Chem. Phys. 111, 9303 (1999).
12. E. Wicke and M. Z. Eigen, J. Phys. Chem. 1, 515 (1954).
13. G. Zundel and H. Metzger, Z. Phys. Chem. (Munich) 58, 225 (1968).
14. O. A. Ponomarev, F. K. Zakirianov, and E. L. Terpizov, Biofizika 46, 402 (2001).
15. A. V. Klevanik, Khim. Fiz. 19, 27 (2000).
16. A. V. Klevanik, Khim. Fiz. 19, 55 (2000).
17. A. Soudackov and S. Hammes-Schiffer, J. Chem. Phys. 111, 4672 (1999).
18. M. V. Basilevsky, A. V. Soudackov, and A. I. Voronin, Chem. Phys. 235, 281 (1998).
19. A. A. Tulub, Interaction Mechanisms of Antitumor Platinum Complexes with DNA and Proteins (Nauka, Moscow, 1999).
20. A. H. Zewail, J. Phys. Chem. A 104, 5660 (2000).
21. H. Decornez and S. Hammes-Schiffer, J. Phys. Chem. A 104, 9370 (2000).
22. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
23. B. G. Johnson, M. W. Gill, and J. A. Pople, J. Chem. Phys. 98, 5612 (1993).
24. P. E. M. Siegban, M. R. A. Blomberg, and R. H. Crabtree, Theor. Chem. Acc. 97, 289 (1997).
25. M. Pavlov, P. E. M. Siegban, and M. Sandstrom, J. Phys. Chem. A 102, 219 (1998).
26. R. Stowasser and R. Hoffmann, J. Am. Chem. Soc. 121, 3414 (1999).
27. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
28. High Performance Computational Chemistry Group, NWCHEM. A Computational Chemistry Package for Parallel Computers, Version 3.3 plus (Pacific Northwest National Laboratory, Richland, Washington 99352, 1998).
29. A. A. Tulub, J. Phys. Chem. 76, 1985 (2002).
30. H.-P. Cheng and J. L. Krause, J. Chem. Phys. 107, 8461 (1997).
31. S. A. Egoro, E. Rabani, and B. J. Berne, J. Phys. Chem. B 103, 10978 (1999).
32. S. Caratzoula and S. D. Schwartz, J. Chem. Phys. 114, 2910 (2001).
33. Y. Xie, R. B. Remington, and H. F. Schaeffer III, J. Chem. Phys. 101, 4878 (1994).
34. I. M. Ternov, Introduction into Spin Physics of Relativistic Particles (Moscow State University, Moscow, 1997).
35. A. A. Tulub, J. Inorg. Chem. (R). 47, 960 (2002).
36. A. A. Tulub, Zh. Obshch. Khim. 72, 948 (2002).
37. A. A. Tulub, Biophys. J. 47, 20 (2002).
38. D. Zhang, S. K. Pal, D. Zhang, S. I. Chan, and A. H. Zewail, Proc. Natl. Acad. Sci. U.S.A. 99, 13 (2002).
39. K. Bhattacharyya and B. Bagchi, J. Phys. Chem. A 104, 10603 (2000).