Application of the Diffusion Monte Carlo Method to the Binding of Excess Electrons to Water Clusters

被引：18

作者：

Xu, J.

Jordan, K. D. ^{[1
]}

机构：

[1] Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2010年 / 114卷 / 03期

基金：

美国国家科学基金会;

关键词：

AB-INITIO; DETACHMENT ENERGIES; RANDOM-WALK; DENSITY; EXCHANGE; ANIONS;

D O I：

10.1021/jp9066108

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The diffusion Monte Carlo (DMC) method is used to calculate the electron binding energies of two forrns of (H2O)(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 it viable method for characterizing larger (H2O)(n) ions for which CCSD(T) calculations are not feasible.

引用

页码：1364 / 1366

页数：3

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