Benchmark Electronic Structure Calculations for H3O+(H2O)n, n=0-5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction

被引：40

作者：

Heindel, Joseph P. ^{[1
]}

Yu, Qi ^{[2
,3
]}

Bowman, Joel M. ^{[2
,3
]}

Xantheas, Sotiris S. ^{[1
,4
]}

机构：

[1] Univ Washington, Dept Chem, Seattle, WA 98195 USA

[2] Emory Univ, Dept Chem, 1515 Pierce Dr, Atlanta, GA 30322 USA

[3] Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA

[4] Pacific Northwest Natl Lab, Adv Comp Math & Data Div, 902 Battelle Blvd,POB 999,MS K1-83, Richland, WA 99352 USA

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2018年 / 14卷 / 09期

基金：

美国国家科学基金会;

关键词：

VALENCE-BOND MODEL; PROTONATED WATER CLUSTERS; INFRARED-SPECTROSCOPY; SPECTRAL SIGNATURES; HYDROXIDE IONS; BASIS-SETS; MECHANISM; TRANSPORT; ISOMERS; EIGEN;

D O I：

10.1021/acs.jctc.8b00598

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：

We report extensive benchmark CCSD(T) Complete Basis Set (CBS) estimates of the binding energies, structures, and harmonic frequencies of H3O+(H2O)(n) clusters, n = 0-5, including all currently known low-lying energy isomers. These are used to test a previously reported many body (up to 3-body interactions) CCSD(T)-based potential energy surface (PES) for the hydrated proton. A new 4-body term for the hydronium-water-water-water interactions is introduced. This term is aimed at refining the relative energies of isomers of the H3O+(H2O)(n), n = 4, 5 clusters. The test results of the revised PES against the benchmark demonstrate the high accuracy of the revised PES.

引用

页码：4553 / 4566

页数：14

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