How many intramolecular hydrogen bonds does the oxalic acid dimer have?

被引：12
|
作者：
Blair, Shamus A. [1 ]
Thakkar, Ajit J. [1 ]
机构：
[1] Univ New Brunswick, Dept Chem, Fredericton, NB E3B 5A3, Canada
来源：
CHEMICAL PHYSICS LETTERS | 2010年 / 495卷 / 4-6期
基金：
加拿大自然科学与工程研究理事会;
关键词：
PLESSET PERTURBATION-THEORY; GAS-PHASE ACIDITY; GLYCOLIC ACID; AB-INITIO; CORRELATED CALCULATIONS; ELECTRON-DIFFRACTION; MATRIX-ISOLATION; FORMIC-ACID; SPECTRA; MONOMER;
D O I：
10.1016/j.cplett.2010.07.019
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：
Second-order Moller-Plesset (MP2) calculations are used to locate 69 unique minima on the potential energy surface of the oxalic acid dimer. Additional MP2 calculations, with and without scaling of the spin components of the correlation energy, are performed for 24 selected minima using larger basis sets. The global minimum is a dimer in which one of the monomers is not in its lowest-energy rotameric form. The dimer has two intermolecular and three intramolecular hydrogen bonds. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：198 / 202
页数：5
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