The nature of molecular oxygen binding and activation in Mn-O2 complex
| Autor: | D. G. Urvaev, G. I. Kobzev |
|---|---|
| Rok vydání: | 2006 |
| Předmět: |
Chemistry
Singlet oxygen chemistry.chemical_element Manganese Oxygen Inorganic Chemistry Dipole chemistry.chemical_compound Excited state Potential energy surface Materials Chemistry Physical chemistry Physical and Theoretical Chemistry Multiplicity (chemistry) Electric dipole transition Atomic physics |
| Zdroj: | Journal of Structural Chemistry. 47:608-615 |
| ISSN: | 1573-8779 0022-4766 |
| DOI: | 10.1007/s10947-006-0346-0 |
| Popis: | Non-empirical calculations of CASSCF energies, electric dipole moments, Einstein coefficients, matrix elements of the operator of spin-orbital interaction between states of different multiplicity in a model complex 6,8[Mn-O2] of C 2v symmetry have been made in 3-21G, 6-31G, 6-31G** basis sets. The crosssections of the potential energy surface (PES) of the ground and excited states were built. It is found that oxygen bonding to manganese is possible when excited atoms of manganese collide with molecular oxygen, singlet oxygen with Mn[6 S 5/2] atoms, or in a close contact O2[X3Σ g − ] + Mn[6 S 5/2] and is determined by charge transfer states 6,8CTS(Mn+O 2 − ). Mechanisms of singlet oxygen activation/deactivation are determined by a considerably increased probability of electric dipole transitions b 1Σ g + −a 1Δg, a 1Δg−X3Σ g − , b 1Σ g + −X3Σ g − induced in oxygen in the collision process. |
| Databáze: | OpenAIRE |
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