Abstract
Path-integral Monte Carlo simulations are used to investigate the possibility of binding of an excess electron to water clusters. Model potentials are used to characterize the interaction between the excess electron and a water monomer and between two water molecules. The simulations reveal that two water molecules can bind an electron. In addition, it is found that the excess electron can be trapped in the field of three water molecules arranged in a linear configuration. The results are used to comment on recent molecular beam experiments.
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References
R. P. Feynman,Rev. Mod. Phys. 20:367 (1948); R. P. Feynman and A. R. Hibbs,Quantum Mechanics and Path Integrals (McGraw Hill, New York, 1965).
H. F. Jordan and L. D. Fosdick,Phys. Rev. 171:128 (1968); J. A. Barker,J. Chem. Phys. 70:2914 (1979).
D. J. Scalapino,Phys. Scrip. T9:203 (1985).
For a review see D. Thirumalai and B. J. Berne,Ann. Rev. Phys. Chem. (to be published).
A. Wallqvist, D. Thirumalai, and B. J. Berne,J. Chem. Phys. (submitted for publication).
G. A. Kenney-Wallace,Acc. Chem. Res. 11:433 (1978), and references therein.
H. Haberland, H. G. Schindler, and D. R. Worsnop,Ber. Bunsenges. Chem. 88:270 (1984);J. Phys. Chem. 88:3903 (1984).
H. Haberland, C. Lindewight, H. G. Schindler, and D. R. Worsnop,J. Chem. Phys. 81:3742 (1984).
A. Wallqvist, D. Thirumalai, C. Pangali, and B. J. Berne (to be published).
P. J. Rossky, J. Schnitker, and R. A. Kuharski,J. Stat. Phys. 43:949 (986).
For other simulations of an excess electron in polar solvents see M. Sprik, R. Impey, and M. L. Klein, preprint (NRCC, Canada, 1985); C. D. Jonah, C. Romero, and A. Rahman,Chem. Phys. Lett. 123:209 (1986).
M. Parrinello and A. Rahman,J. Chem. Phys. 80:860 (1984).
R. W. Hall and B. J. Berne,J. Chem. Phys. 81:3641 (1984).
A. Wallqvist and B. J. Berne,Chem. Phys. Lett. 117:214 (1985).
J. Kogut, Lecture at the Conference on Frontiers in Quantum Monte Carlo, Los Alamos, Sept. (1985).
N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, and E. Teller,J. Chem. Phys. 21:1087 (1953).
J. R. Reimers and R. O. Watts,Chem. Phys. Lett. 94:222 (1982);Chem. Phys. 85:83 (1984).
J. R. Reimers and R. O. Watts,Mol. Phys. 52:357 (1984).
D. Chipman,J. Phys. Chem. 83:1657 (1979).
For a review see J. Kogut,Rev. Mod. Phys. 55:775 (1983).
A. Kuki and P. G. Wolynes (work in progress).
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Thirumalai, D., Wallqvist, A. & Berne, B.J. Path-integral Monte Carlo simulations of electron localization in water clusters. J Stat Phys 43, 973–984 (1986). https://doi.org/10.1007/BF02628324
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DOI: https://doi.org/10.1007/BF02628324