Structures of Tri-, Tetra-, and Hexahydrated Hydride Anion Clusters

被引：4

作者：

Lee, Han Myoung ^{[1
]}

Anick, David J. ^{[2
]}

Kim, Kwang S. ^{[3
]}

机构：

[1] Pohang Univ Sci & Technol, Dept Chem, Ctr Basic Sci, Pohang 790784, South Korea

[2] Harvard Univ, McLean Hosp, Sch Med, Mailman Res Ctr, Belmont, MA 02478 USA

[3] Pohang Univ Sci & Technol, Dept Chem, Ctr Superfunct Mat, Pohang 790784, South Korea

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2009年 / 109卷 / 09期

关键词：

ab initio calculations; density functional theory; hydrated hydride anions; hydration energies; ion coordination; PROTONATED WATER CLUSTERS; AB-INITIO; INFRARED-SPECTRA; CHARGE-TRANSFER; GAS-PHASE; IMIDAZOLIUM RECEPTORS; ELECTRONIC-PROPERTIES; VIBRATIONAL-SPECTRA; BINDING-ENERGIES; EXCESS ELECTRON;

D O I：

10.1002/qua.21977

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 have reinvestigated the structures of hydrated hydride anion clusters, using density functional theory and high-level ab initio theory. We find new low-lying energy structures for H-(H2O)(n=3,4,6) which are compatible with previously reported structures. The binding energies, electronic properties, and IR spectra of these competing low-energy hydrated hydride anion clusters are reported to facilitate experiments. (c) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 1820-1826, 2009

引用

页码：1820 / 1826

页数：7

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