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Density functional theory analysis of CaRgn complexes: (Rg=He, Ne, Ar; n=1–4) |
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| Authors: | Abraham F. Jalbout Mohammed Solimannejad |
| Affiliation: | a Department of Physics, Dillard University, New Orleans, LA 70112, USA b Department of Chemistry, The University of New Orleans, New Orleans, LA 70148-2820, USA c EJMAPS Organization, 1107 Carrollton Ave., Metairie, LA 70005, USA d Quantum Chemistry Group, Department of Chemistry, Arak University, 38156-879, Arak, Iran |
| Abstract: | CaRgn+ (Rg=He, Ne, Ar) complexes with n=1–4, are investigated by performing using the B3LYP/6-311+G (3df) density functional theory calculations. The CaHen+ (n=1–4) complexes are found to be stable. In the case of CaNen+ and CaArn+, stable structures and stationary point were found only for n=1 and 2. For n=3 in the C3V and the D3h point group as well as for n=4 in the Td (tetrahedral) point group a saddle point (imaginary frequency) is observed and global minimum could be obtained along the potential energy surface. |
| Keywords: | Density functional theory Ion–atom interactions Clusters Stability Frequencies |
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