First-principles molecular-dynamics simulations of a hydrated electron in normal and supercritical water

Physical Review Letters

Volumn 90, Issue 22, 2003, Pages 2264031-2264034

  Boero, Mauro ^a,b   Parrinello, Michele ^c,d   Terakura, Kiyoyuki ^b   Ikeshoji, Tamio ^b   Liew, Chee Chin ^b  

^a UNIVERSITY OF TSUKUBA   (Japan)

^b NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^c Centro Svizzero Di Calcolo Scientifico   (Switzerland)

^d ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; HYDRATION; HYDROGEN BONDS; LIGHT ABSORPTION; SUPERCRITICAL FLUIDS; WATER;

SOLVATION SHELL;

MOLECULAR DYNAMICS;

EID: 0038115241     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (34)

1. E. J. Hart and J.W. Boag, J. Am. Chem. Soc. 84, 4090 (1962); E. J. Hart and M. Anbar, The Hydrated Electron (Wiley, New York, 1970).
2. E. J. Hart and J.W. Boag, J. Am. Chem. Soc. 84, 4090 (1962); E. J. Hart and M. Anbar, The Hydrated Electron (Wiley, New York, 1970).
3. F.-Y. Jou and G. R. Freeman, J. Phys. Chem. 83, 2383 (1979).
4. B. Baron et al., J. Chem. Phys. 68, 1997 (1978); D. Grand et al., Chem. Phys. 44, 73 (1979).
5. B. Baron et al., J. Chem. Phys. 68, 1997 (1978); D. Grand et al., Chem. Phys. 44, 73 (1979).
6. P. Han and D.M. Bartles, Phys. Rev. Lett 64, 1469 (1990).
7. J. Schnikter and P. J. Rossky, J. Chem. Phys. 86, 3471 (1987).
8. J. Schnikter et al., Phys. Rev. Lett. 60, 456 (1988).
9. F. J. Webster et al., Phys. Rev. Lett. 66, 3172 (1991).
10. R. N. Barnett et al., J. Chem Phys. 88, 4421 (1988).
11. M. Sprik et al., J. Stat Phys. 43, 967 (1986).
12. K. S. Kim et al., Phys. Rev. Lett. 76, 956 (1996).
13. P. Postorino et al., J. Chem. Phys. 101, 4123 (1994); A. K. Soper et al., J. Chem Phys. 106, 247 (1997).
14. P. Postorino et al., J. Chem. Phys. 101, 4123 (1994); A. K. Soper et al., J. Chem Phys. 106, 247 (1997).
15. T. Tassaing et al., Europhys. Lett 42, 265 (1998).
16. Y. Ikushima et al., Angew. Chem. Int Ed. 38, 2910 (1999); D. Bröll et al., Angew. Chem. Int. Ed. 38, 2999 (1999).
17. Y. Ikushima et al., Angew. Chem. Int Ed. 38, 2910 (1999); D. Bröll et al., Angew. Chem. Int. Ed. 38, 2999 (1999).
18. P. L. Silvestrelli and M. Parrinello, Phys. Rev. Lett 82, 3308 (1999); P. L. Silvestrelli and M. Parrinello, J. Chem. Phys. 111, 3572 (1999).
19. P. L. Silvestrelli and M. Parrinello, Phys. Rev. Lett 82, 3308 (1999); P. L. Silvestrelli and M. Parrinello, J. Chem. Phys. 111, 3572 (1999).
20. M. Boero et al., Phys. Rev. Lett 85, 3245 (2000); M. Boero et al., J. Chem. Phys. 115, 2219 (2001).
21. M. Boero et al., Phys. Rev. Lett 85, 3245 (2000); M. Boero et al., J. Chem. Phys. 115, 2219 (2001).
22. [16] R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
23. CPMD code by J. Hutter et al., MPI für Festkörperforschung and IBM Zurich Research Laboratory, 1995-2002.
24. In normal water simulations of Ref. [14], it was shown that using 32 or 64 molecules does not change the results significantly.
25. A. D. Becke, Phys. Rev. A 38, 3098 (1988); C. Lee et al., Phys. Rev. B 37, 785 (1988).
26. A. D. Becke, Phys. Rev. A 38, 3098 (1988); C. Lee et al., Phys. Rev. B 37, 785 (1988).
27. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
28. See, e.g., M. Sprik et al., J. Chem. Phys. 105, 1142 (1996).
29. N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997).
30. acceptor ≥ 90°
31. G. Gallot et al., J. Chem. Phys. 117, 11301 (2002).
32. P. L. Silvestrelli et al., Phys. Rev. B 53, 12750 (1996).
33. See, e.g., T. Ikeshoji, Surf. Rev. Lett 3, 247 (1996).
34. We computed the HOMO-LUMO transition energies within the Slater approach for some configurations to estimate the error in the optical gap. The corrections were found to be in the range 0.08-0.05 eV.