Reactivity of an excess electron with monovalent cations in bulk water by mixed quantum classical molecular dynamics simulations

Molecular Simulation

Volumn 30, Issue 11-12, 2004, Pages 749-754

  Spezia, Riccardo ^a,b   Nicolas, Cédric ^a   Coudert, François Xavier ^a   Archirel, Pierre ^a   Vuilleumier, Rodolphe ^a,c   Boutin, Anne ^a  

^a UNIVERSITÉ PARIS SUD   (France)

^b SAPIENZA UNIVERSITY OF ROME   (Italy)

^c UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

Author keywords

Absorption spectra; Molecular dynamics; Silver cation; Thermodynamic cycle

Indexed keywords

COMPUTER SIMULATION; FREE ENERGY; MOLECULAR DYNAMICS; POSITIVE IONS; RADIOLYSIS; REDOX REACTIONS; SILVER;

ABSORPTION SPECTRA; OPTICAL ABSORPTION SPECTRUM; SILVER CATION; THERMODYNAMIC CYCLE;

ELECTRONS;

EID: 11144281986     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/0892702042000270142     Document Type: Conference Paper

References (31)

1. Buxton, G.V., Greenstock, C.L., Helman, W.P, and Ross, A.B, (1988) "Critical review of rate constants for reactions hydrated electrons, hydrogen atoms and hydroxyl radicals in aqueous solution", J. Phys. Chem. Ref. Data 17, 513.
2. Sprik, M., Impey, R.W. and Klein, M.L. (1986) "Electron-ion interactions and ionization in a polar solvent", Phys. Rev. Lett. 56, 2326.
3. Borgis, D. and Staib, A. (1994) "Excited states of hydrated electron and aqueous chloride by computer simulations", Chem. Phys. Lett. 230, 405.
4. Staib, A. and Borgis, D. (1996) "Reaction pathways in the photodetachment of an electron from aqueous chloride: a quantum molecular dynamics study", J. Chem. Phys. 104, 9027.
5. + in water from room temperature up to 380°C", J. Phys. Chem. A 106, 3123.
6. Belloni, J., Mostafavi, M. and Amblard, J. (1994) In: Rossky, P.J. and Gauduel, Y., eds, Ultrafast reaction Dynamics and Solvent Effects (American Institute of Physics, Woodbury).
7. + ions in aqueous solution", Chem. Phys. Lett. 168, 391.
8. Gelabert, H. and Gauduel, Y (1996) "Short-time electron transfer processes in ionic aqueous solution: counterion and H/D isotope effects on electron-atom pairs relaxation", J. Phys. Chem. 100, 13993.
9. Renou, F., Mostafavi, M., Archirel, P., Bonazzola, L. and Pernot, P. (2003) "Solvated electron pairing with earth alkaline metals in THF. 1. Formation and structure of the pair with divalent Magnesium", J. Phys. Chem. A 107, 1506.
10. Feynman, R.P. (1939) "Forces in molecules", Phys. Rev. 56, 340.
11. Hellmann, J. (1937) Einführung in die Quantenchemie (Deuticke, Leipzig).
12. Nicolas, C., Boutin, A., Lévy, B. and Borgis, D. (2003) "Molecular simulation of a hydrated electron at different thermodynamic state points", J. Chem. Phys. 118, 9689.
13. Turi, L. and Borgis, D. (2002) "Analytical investigations of an electron-water molecule pseudo potential. H. Development of a new pair potential and molecular dynamics simulations", J. Chem. Phys. 117, 6186.
14. Durand, P. and Barthelat, J.C. (1975) "A theoretical method to determine atomic pseudopo-tentials for electronic structure calculations of molecules and solids", Theor. Chim. Acta 38, 283.
15. + cation with an excess electron in bulk water", J. Chem. Phys. 120, 5261.
16. Berendsen, H.J.C., Postma, J.P.M., van Gunsteren, W.F. and Hermans, J. (1981) Interaction models for water in relation to protein hydratation (Dordrecht, Reidel).
17. Dang, L.X. (1995) "Mechanism and thermodynamics of ion selectivity in aqueous solutions of 18-Crown-Ether: a molecular dynamics study", J. Am. Chem. Soc. 117, 6954.
18. Nosé, S. (1984) "A unified formulation of the constant temperature molecular dynamics methods", J. Chem. Phys. 81, 511.
19. Hoover, W.G. (1985) "Canonical dynamics: equilibrium phase-space distributions", Phys. Rev. A 31, 1695.
20. Tarjus, G. and Bratos, S. (1984) "Theory of infrared and raman spectra of diluted van der Waals solutions: simple product approximation and its extension", Phys. Rev. A 30, 1087.
21. Staib, A. and Borgis, D. (1995) "Molecular dynamics simulation of an excess charge in water using mobile Gaussian orbitals", J. Chem. Phys. 103, 2642.
22. Boero, M., Parrinello, M., Terakura, K., Ikeshoji, T. and Liew, C. (2003) "First-principles molecular-dynamics simulations of a hydrated electron in normal and supercritical water", Phys. Rev. Lett. 90, 226403.
23. Laria, D. and Kapral, R. (2002) "Electron solvation in aqueous reverse micelles: equilibrium properties", J. Chem. Phys. 16, 7712.
24. Spezia, R., Nicolas, C., Boutin, A. and Vuilleumier, R. (2003) "Molecular dynamics simulations of a silver atom in water: dipolar excitonic state evidence", Phys. Rev. Lett. 91, 208304.
25. Logan, D.E. (1986) "Comment on electron-ion interactions and ionization in a polar solvent", Phys. Rev. Lett. 57, 782.
26. Borgis, D. and Staib, A. (1996) "Quantum adiabatic umbrella sampling: the excited state free energy surface of an electronatom pair in solution", J. Chem. Phys. 104, 4776.
27. Zhan, C.G. and Dixon, D. (2003) "The nature and absolute hydration free energy of the solvated electron in water", J. Phys. Chem. B 107, 4403.
28. +/Ag couple", J. Phys. Chem. B 105, 9363.
29. Burgess, J. (1978) Metal Ions in Solution (Ellis Horwood, Chichester, UK).
30. Tissandier, M., Cowen, K., Feng, W., Gundlach, E., Cohen, M., Earhart, A., Jr., R, T. and Coe, J. (1998) "The proton's absolute aqueous enthalpy and Gibbs free energy of solvation from cluster ion solvation data", J. Phys. Chem. A 102, 9308.
31. Parr, R.G. and Yang, W. (1989) Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York).