| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5418101 | Journal of Molecular Structure: THEOCHEM | 2008 | 6 Pages |
Abstract
Ab initio and density functional calculations are used to analyze the interaction between a molecule of hydrazoic acid (HN3) with 1, 2, 3, and 4 molecules of water at B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) computational levels. Cooperative effect (CE) in terms of stabilization energy of clusters are calculated and discussed as well. Atom in molecules (AIM) are used to analysis cooperative effect on topological parameters.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Mohammad Solimannejad, Abedien Zabardasti,