HNO(H2O)n (n = 1–4) clusters: a theoretical study

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作者
Mohammad Solimannejad
Nassim Nassirinia
Saeid Amani
机构
[1] Arak University,Department of Chemistry, Faculty of Sciences
来源
Structural Chemistry | 2011年 / 22卷
关键词
Blue-shifting hydrogen bonds; Nitrosyl hydride; Water; AIM; MP2;
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摘要
The geometrical structure, binding energy, and vibrational spectra of small clusters of nitrosyl hydride (HNO) and water molecules, HNO(H2O)n, where (n = 1–4), have been investigated at the MP2 level of theory, using 6-311++G(2d,2p) basis set. We located three dimers, six trimers, nine tetramers, and three pentamers at the MP2/6-311++G(2d,2p) computational level. Particular attention is given to existence and magnitude of NH···O blue-shifting hydrogen bonds. Blue shifts of the NH stretching frequency upon complex formation in the ranges between 28 and 151 cm−1 is predicted. Cooperative effect in terms of stabilization energy along with the many-body interaction energies analysis was performed for the studied clusters. The Atoms in Molecules (AIM) theory was also applied to explain the nature of the complexes.
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页码:865 / 871
页数:6
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