Application of the diffusion Monte Carlo method to the binding of excess electrons to water clusters.
作者： J. Xu , K. D. Jordan
DOI: 10.1021/JP9066108
关键词:
摘要: The diffusion Monte Carlo (DMC) method is used to calculate the electron binding energies of two forms (H(2)O)(6)(-). It found that DMC method, when using either Hartree-Fock or density functional theory trial wave functions, gives in excellent agreement with results large basis set CCSD(T) calculations. This demonstrates will be a viable for characterizing larger (H(2)O)(n)(-) ions which calculations are not feasible.
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