Ab initio calculations of the properties of the triplet-state H5O2+ and H9O4+ proton complexes in aqueous solutions

Russian Journal of Physical Chemistry A

Volumn 76, Issue 12, 2002, Pages 1985-1992

  Tulub, A A ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

CATION; HYDROGEN; OXYGEN; PROTON; WATER;

AB INITIO CALCULATION; AQUEOUS SOLUTION; ARTICLE; GAS; MOLECULAR DYNAMICS; PROTON TRANSPORT; SIMULATION;

EID: 0036962457     PISSN: 00360244     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (39)

1. De Grötthus, C.J.T., Ann. Chim., 1806, vol. 58, no. 1, p. 54.
2. Marx, D., Tuckerman, M.E., Hutter, J., and Parrinello, M., Nature (London), 1999, vol. 397, no. 18, p. 601.
3. Day, T.J.F., Schmitt, U.W., and Voth, G.A., J. Am. Chem. Soc., 2000, vol. 122, no. 48, p. 12027.
4. LaVerne, J.A. and Pimblott, S.M., J. Phys. Chem. A, 2000, vol. 104, no. 44, p. 9820.
5. Schmitt, U.W. and Voth, G.A., J. Chem. Phys., 1999, vol. 111, no. 20, p. 9361.
6. Lill, M.A. and Helms, V., J. Chem. Phys., 2001, vol. 114, no. 3, p. 1125.
7. Vuilleumier, R. and Borgis, D., J. Chem. Phys., 1999, vol. 111, no. 9, p. 4251.
8. Di Giacomo, F., Gianturco, F.A., Raganelli, F., and Schneider, F., J. Chem. Phys., 1994, vol. 101, no. 5, p. 3952.
9. Gianturco, F.A., Raganelli, F., di Giacomo, F., Schneider, F., J. Phys. Chem., 1995, vol. 99, no. 1, p. 64.
10. Ponomarev, O.A. and Fesenko, E.E., Biofizika, 2000, vol. 45, no. 3, p. 389.
11. Shevkunov, S.V. and Vegiri, A., J. Chem. Phys., 1999, vol. 111, no. 20, p. 9303.
12. Wicke, E. and Eigen, M., Z. Phys. Chem. (Munich), 1954, vol. 1, p. 515.
13. Zundel, G. and Metzger, H., Z. Phys. Chem. (Munich), 1968, vol. 58, p. 225.
14. Ponomarev, O.A., Zakir'yanov, F.K., and Terpizov, E.L., Biofizika, 2001, vol. 46, no. 3, p. 402.
15. Klevanik, A.V., Khim. Fiz., 2000, vol. 19, no. 9, p. 27.
16. Klevanik, A.V., Khim. Fiz., 2000, vol. 19, no. 10, p. 55.
17. Soudackov, A. and Hammes-Schiffer, S., J. Chem. Phys., 1999, vol. 111, no. 10, p. 4672.
18. Basilevsky, M.V., Soudackov, A.V., and Voronin, A.I., Chem. Phys., 1998, vol. 235, no. 3, p. 281.
19. Tulub, A.A., Interaction Mechanisms of Antitumor Platinum Complexes with DNA and Proteins, MIT Publ., 1999.
20. Zewail, A.H., J. Phys. Chem. A, 2000, vol. 104, no. 24, p. 5660.
21. Decornez, H. and Hammes-Schiffer, S., J. Phys. Chem. A, 2000, vol. 104, no. 41, p. 9370.
22. Marx, D. and Parrinello, M., J. Chem. Phys., 1996, vol. 104, no. 11, p. 4077.
23. Tuckerman, M.E., Marx, D., Klein, M.L., and Parrinello, M.J., Chem. Phys., 1996, vol. 104, no. 14, p. 5579.
24. Parr, R.G. and Yang, W., Density Functional Theory of Atoms and Molecules, Oxford (U.K.): Oxford Univ. Press, 1989.
25. Siegban, P.E.M., Blomberg, M.R.A., and Crabtree, R.H., Theor. Chem. Acc., 1997, vol. 97, p. 289.
26. Pavlov, M., Siegban, P.E.M., and Sandstrom, M., J. Phys. Chem. A, 1998, vol. 102, no. 1, p. 219.
27. Ben-Num, M., Quenneville, J., and Martinez, T.J., J. Phys. Chem. A, 2000, vol. 104, no. 22, p. 5161.
28. High-Performance Computational Chemistry Group NWCHEM: A Computational Chemistry Package for Parallel Computers, Version 3.3 Plus, Richland, WA: Pacific Northwest National Laboratory, 1998.
29. Yuan, H. and Cremer, D., J. Phys. Chem. A, 2000, vol. 104, no. 32, p. 7678.
30. Cheng, H.-P. and Krause, J.L., J. Chem. Phys., 1997, vol. 107, no. 20, p. 8461.
31. Egorov, S.A., Rabani, E., and Berne, B.J., J. Phys. Chem. B, 1999, vol. 103, no. 50, p. 10978.
32. Caratzoulas, S. and Schwartz, S.D., J. Chem. Phys., 2001, vol. 114, no. 7, p. 2910.
33. Xie, Y., Remington, R.B., and Schaeffer, H.F. III, J. Chem. Phys., 1994, vol. 101, no. 6, p. 4878.
34. Löwdin, P.O., Adv. Quantum Chem., 1970, vol. 5, p. 185.
35. Mulliken, R.S., J. Chem. Phys., 1955, vol. 23, p. 1833.
36. Ternov, I.M., Vvedenie v fiziku spina relyativistskikh chastits (Introduction to Spin Physics of Relativistic Particles), Moscow: Mosk. Gos. Univ., 1997.
37. Tulub, A.A. and Stefanov, V.E., Dokl. Ross. Akad. Nauk, 2001, vol. 377, no. 5, p. 705.
38. Kjeldgaard, M., Nyborg, J., and Clark, B.F.C., FASEB J., 1996, vol. 10, no. 12, p. 1347.
39. Bhattacharyya, K. and Bagchi, B., J. Phys. Chem. A, 2000, vol. 104, no. 46, p. 10603.