Electron attachment to CO2 clusters
| Autor: | Thomas Sommerfeld, Tobias Posset |
|---|---|
| Rok vydání: | 2003 |
| Předmět: |
Valence (chemistry)
Electronic correlation Chemistry Ab initio General Physics and Astronomy Potential energy Affinities Ion Atomic orbital Chemical physics Ab initio quantum chemistry methods Physics::Atomic and Molecular Clusters Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics |
| Zdroj: | The Journal of Chemical Physics. 119:7714-7724 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.1609395 |
| Popis: | Vertical and adiabatic electron attachment to carbon dioxide clusters (CO2)N (N=2–5) is studied at high ab initio levels of theory. As a first step the geometries of neutral and anionic CO2 clusters are reexamined. The potential energy surfaces of both neutral and anionic CO2 clusters show many minima, and several isomers have been reported so far. Here we present new lowest-energy isomers for the tetramer and pentamer anion clusters, as well as high-level results for relative and CO2 evaporation energies. Electron correlation is crucial for the computed properties, and since we had to make certain compromises about the theoretical level in order to include larger clusters, a thorough investigation of different ab initio methods is performed for the dimer. The vertical affinities of the investigated (CO2)N clusters are found to be clearly negative; i.e., vertical attachment into valence orbitals leads to temporary anion states. The energies of these resonances as well as the associated autodetachment life... |
| Databáze: | OpenAIRE |
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