Application of the diffusion Monte Carlo method to the binding of excess electrons to water clusters.
The diffusion Monte Carlo (DMC) method is used to calculate the electron binding energies of two forms of (H(2)O)(6)(-). It is found that the DMC method, when using either Hartree-Fock or density functional theory trial wave functions, gives electron binding energies in excellent agreement with the results of large basis set CCSD(T) calculations. This demonstrates that the DMC method will be a viable method for characterizing larger (H(2)O)(n)(-) ions for which CCSD(T) calculations are not feasible.
Department of Chemistry and Center for Molecule and Materials Simulations, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA.
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Xu
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Jordan
D001665:Binding Sites; D003198:Computer Simulation; D004058:Diffusion; D004583:Electrons; D008956:Models, Chemical; D009010:Monte Carlo Method; D014867:Water / Q000737:chemistry*
D014867:Water