Microsolvation of the formic acid dimer - (HCOOH)2(H2O)n clusters with n=1, . . ., 5

被引：9

作者：

Nordstrom, Cara M. ^{[1
]}

McGrath, Alaina J. ^{[1
]}

Thakkar, Ajit J. ^{[1
]}

机构：

[1] Univ New Brunswick, Dept Chem, Fredericton, NB E3B 5A3, Canada

来源：

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE | 2010年 / 88卷 / 08期

基金：

加拿大自然科学与工程研究理事会;

关键词：

formic acid dimer; hydration; microsolvation; clusters; hydrogen bonding; HYDROGEN-BONDED COMPLEXES; PLESSET PERTURBATION-THEORY; AB-INITIO; WATER-MOLECULES; BASIS-SETS; GLYCOLIC ACID; SPECTRA; DIFFRACTION; ENERGIES; SPIN;

D O I：

10.1139/V10-024

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Density functional theory and spin-component-scaled Moller-Plesset perturbation theory calculations are used to examine the microsolvation of the formic acid dimer. The lowest energy structures with n water molecules consist of a n-water cluster, not necessarily of lowest energy, with two formic acid molecules attached to its surface by hydrogen bonds. The total number of hydrogen bonds does not correlate directly with relative stability.

引用

页码：736 / 743

页数：8

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