65 0 |
SM ISO690:2012 CORONADO, Eugenio, KLOKISHNER, Sophia I., REU, Oleg, TSUKERBLAT, Boris S.. Pseudo-Jahn-Teller Origin of the Metastable States in Sodium Nitroprusside. Amsterdam: 2003, pp. 421-444. ISSN 00653276. ISBN 0120348446, 978-012034844-2DOI: 10.1016/S0065-3276(03)44028-8 |
EXPORT metadate: Google Scholar Crossref CERIF DataCite Dublin Core |
Advances in Quantum Chemistry 2003 | ||||||
44 / 2003 / ISBN 0120348446, 978-012034844-2 | ||||||
|
||||||
DOI:https://doi.org/10.1016/S0065-3276(03)44028-8 | ||||||
Pag. 421-444 | ||||||
|
||||||
Descarcă PDF | ||||||
Rezumat | ||||||
A new model for the photochromic effect in sodium nitroprusside Na2[Fe(CN)5(NO)]·2H2O based on the concept of the pseudo-Jahn-Teller effect is proposed. The model takes into account the electron transfer from the Fe2+ ion to the π* orbitals of the NO-ligand as well as the vibronic mixing of three electronic states of the Fe-NO fragment through the non-symmetric and full symmetric modes. The problem is solved within the adiabatic approximation. Under certain conditions, the lower sheet of the adiabatic potential is shown to possess three minima with the increasing energies that correspond to the N-bound, sideways bound, and O-bound NO group. The barriers between the minima are estimated and the excited minima are attributed to the MS2 and MS1 metastable states observed experimentally. |
||||||
Cuvinte-cheie Symmetry Breaking, Dithianon, Potential Energy Surfaces |
||||||
|