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- Title
DFT calculations with the symmetrized kohn-sham formalism for the electronic structure of the high-energy states of nitrogen dioxide.
- Authors
Zakharov, I.
- Abstract
Quantum-chemical calculations of the electronic structure of the high-energy states of NO were performed by the density functional method with symmetrized Kohn-Sham formalism. The results from the DFT calculation of the $$ NO_2^* $$ excited states agree well with experimental data and ab initio calculations. The reactivity of the long-lived excited state $$ NO_2^*\left( {{{\tilde{C}}^2}A''} \right) $$ during photochemical conversion to NO was investigated.
- Subjects
DENSITY functionals; NITROGEN dioxide; QUANTUM chemistry; ENERGY levels (Quantum mechanics); ELECTRONIC structure; REACTIVITY (Chemistry); EXCITED state chemistry
- Publication
Theoretical & Experimental Chemistry, 2010, Vol 46, Issue 5, p284
- ISSN
0040-5760
- Publication type
Article
- DOI
10.1007/s11237-010-9154-x