Pseudo-Jahn-Teller Origin of the Metastable States in Sodium Nitroprusside

E. Coronado, S. Klokishner, O. Reu, B. Tsukerblat

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

4 Scopus citations


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.

Original languageEnglish
Title of host publicationAdvances in Quantum Chemistry
PublisherAcademic Press Inc.
Number of pages16
ISBN (Print)0120348446, 9780120348442
StatePublished - 1 Jan 2003

Publication series

NameAdvances in Quantum Chemistry
ISSN (Print)0065-3276

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry


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