A Density Functional Study of Structures and Vibrations of Ta3O and Ta3O−
In: Computing LettersSearch for other papers by Patrizia Calaminici in
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Density functional calculations of neutral and anionic tantalum trimer monoxide are presented. The calculations were performed employing scalar quasi–relativistic effective core potentials. Different isomers of Ta3O and Ta3O- were studied in order to determinethe ground state structures. For both systems a planar C2vstructure with an edge-boundoxygen atom was found as ground state. Equilibrium structure parameters, harmonic frequencies, adiabatic electron affinity and Kohn-Sham orbital diagrams are reported. The calculated values are in good agreement with the available experimental data obtained from negative ion photoelectron spectroscopy. The correlation diagram between the neutral and anionic Ta3O shows that, in agreement with the experimental prediction, the extra electron in the anionic system occupies a nonbonding orbital.
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A Density Functional Study of Structures and Vibrations of Ta3O and Ta3O−
In: Computing LettersSearch for other papers by Patrizia Calaminici in
Current site
Google Scholar
PubMed
Search for other papers by Roberto Flores–Moreno in
Current site
Google Scholar
PubMed
Search for other papers by Andreas M. Köster in
Current site
Google Scholar
PubMed
Density functional calculations of neutral and anionic tantalum trimer monoxide are presented. The calculations were performed employing scalar quasi–relativistic effective core potentials. Different isomers of Ta3O and Ta3O- were studied in order to determinethe ground state structures. For both systems a planar C2vstructure with an edge-boundoxygen atom was found as ground state. Equilibrium structure parameters, harmonic frequencies, adiabatic electron affinity and Kohn-Sham orbital diagrams are reported. The calculated values are in good agreement with the available experimental data obtained from negative ion photoelectron spectroscopy. The correlation diagram between the neutral and anionic Ta3O shows that, in agreement with the experimental prediction, the extra electron in the anionic system occupies a nonbonding orbital.
| All Time | Past 365 days | Past 30 Days | |
|---|---|---|---|
| Abstract Views | 392 | 94 | 28 |
| Full Text Views | 7 | 1 | 0 |
| PDF Views & Downloads | 7 | 1 | 0 |
