6533b7d1fe1ef96bd125cbe6
RESEARCH PRODUCT
A pseudo-Jahn–Teller model of the photochromic effect in sodium nitroprusside
Boris TsukerblatSophia I. KlokishnerOleg S. ReuEugenio Coronadosubject
Inorganic ChemistryAdiabatic theoremElectron transferAtomic orbitalChemistryExcited stateMetastabilityJahn–Teller effectMaterials ChemistryPhysical and Theoretical ChemistryAtomic physicsAdiabatic processIondescription
Abstract 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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2003-07-01 | Polyhedron |