| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5416911 | Journal of Molecular Structure: THEOCHEM | 2010 | 4 Pages |
Abstract
Ab initio calculations were used to analyze the interactions of BeH42- with 1-4 molecules of NH3 at the MP2/6-311++G(d,p) and B3LYP/6-311++G(d,p) computational levels. The cooperative effect is decreased with the increasing size of studied clusters. Blue shifts of the Be-H stretching frequency for complexes were predicted. The structures obtained have been analyzed with the atoms in molecules (AIM) methodology.
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Authors
Abedien Zabardasti, Ali Kakanejadi, Somaieh Moosavi, Zeinab Bigleri, Mohammad Solimannejad,