| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5418684 | Journal of Molecular Structure: THEOCHEM | 2007 | 7 Pages |
Abstract
Ab initio and density functional calculations are used to analyze the interaction between a molecule of fulminic acid with 1, 2, 3, and 4 molecules of water along with a 2:2 complex at B3LYP/6-31+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. CE is increased with increasing cluster size of studied clusters. Red shifts of H-C stretching frequency for complexes involving HCNO as H-donor are predicted.
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Authors
Abedien Zabardasti, Mohammad Solimannejad,