Density functional studies of hydrogen-bonded systems II. Solvation of the H_2O-CO complex by a nonpolar solvent

Jan Lundell; Zdzislaw Latajka

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Density functional studies of hydrogen-bonded systems II. Solvation of the H_2O-CO complex by a nonpolar solvent

机译：氢键体系的密度泛函研究II。非极性溶剂对H_2O-CO配合物的溶剂化

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A dielectric continuum approach (SCIPCM) in the framework of density functional theory has been applied to study the structures, energetics and vibrational spectra of hydrogen-bonded H_2O-CO and H_2O-OC complexes in a non-polar solvent. The dielectric constants for Ar (1.63), Kr (1.83) and Xe (2.19) were used in order to mimic the low-temperature matrix isolation experiments. We have found that calculations which include a dielectric reaction field around the complexes are able to reproduce the experimentally observed spectral changes. The correction of the calculated interaction energy for the basis set superposition error is discussed in the framework of the self-consistent reaction field approach.

机译：在密度泛函理论的框架下，采用介电连续体方法（SCIPCM）研究了非极性溶剂中氢键合的H_2O-CO和H_2O-OC配合物的结构，能谱和振动光谱。为了模拟低温基质分离实验，使用了Ar（1.63），Kr（1.83）和Xe（2.19）的介电常数。我们已经发现包括配合物周围的介电反应场在内的计算能够再现实验观察到的光谱变化。在自洽反应场方法的框架内讨论了针对基集叠加误差计算的相互作用能的校正。

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《Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature》 |2001年第3期|共10页
作者
Jan Lundell; Zdzislaw Latajka;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Density functional studies of hydrogen-bonded systems II. Solvation of the H_2O-CO complex by a nonpolar solvent [J] . Jan Lundell, Zdzislaw Latajka Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature . 2001,第2a3期

机译：氢键体系的密度泛函研究II。非极性溶剂对H_2O-CO配合物的溶剂化
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Density functional studies of hydrogen-bonded systems II. Solvation of the H_2O-CO complex by a nonpolar solvent

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