Application of the SCC-DFTB Method to H+(H2O)6, H+(H2O)21, and H+(H2O)22

被引：32

作者：

Choi, Tae Hoon

Jordan, Kenneth D. ^{[1
]}

机构：

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

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2010年 / 114卷 / 20期

基金：

美国国家科学基金会;

关键词：

VALENCE-BOND MODEL; LENNARD-JONES CLUSTERS; TIGHT-BINDING METHOD; PROTON TRANSPORT; GLOBAL OPTIMIZATION; AB-INITIO; WATER; SIMULATIONS; MINIMA; THERMODYNAMICS;

D O I：

10.1021/jp912289e

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 low-lying potential energy minima of the H+(H2O)(n), n = 6, 21, and 22, protonated water clusters have been investigated using two versions of the self-consistent-charge density-functional tight-binding plus dispersion (SCC-DFTB+D) electronic structure methods. The relative energies of different isomers calculated using the SCC-DFTB+D methods are compared with the results of DFT and MP2 calculations. This comparison reveals that for H+(H2O)6 the SCC-DFTB+D method with H-bonding and third-order corrections more closely reproduces the results of the MP2 calculations, whereas for the n = 21 and 22 clusters, the uncorrected SCC-DFTB+D method performs better. Both versions of the SCC-DFTB+D method are found to be biased toward Zundel structures.

引用

页码：6932 / 6936

页数：5

共 69 条

[1] Gaussian-3 theory using density functional geometries and zero-point energies [J].