Quantum-chemical study of the possibility for photochemical activity of molecular nitrogen
| Autor: | I. I. Zakharov |
|---|---|
| Rok vydání: | 2012 |
| Předmět: |
Quantum chemical
Condensed Matter::Materials Science Formalism (philosophy of mathematics) Molecular nitrogen Ab initio quantum chemistry methods Chemistry Excited state Physics::Atomic and Molecular Clusters General Chemistry Electronic structure Physics::Chemical Physics Photochemistry Molecular physics |
| Zdroj: | Theoretical and Experimental Chemistry. 48:206-211 |
| ISSN: | 1573-935X 0040-5760 |
| DOI: | 10.1007/s11237-012-9263-9 |
| Popis: | The density functional method (DFT) is used within the symmetrized Kohn–Sham formalism for quantum-chemical calculations of the electronic structure of high-energy states of NO3. The results of the DFT calculation for the excited states NO 3 * are quite consistent with experimental data and ab initio calculations. The reactivity of the long-lived excited state NO 3 * (2 A 1) is studied in photochemical activation of N2. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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