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

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

doi:10.1016/S0065-3276(03)44028-8

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

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

Department of Chemistry

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

4 Scopus citations

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.

Original language	English
Title of host publication	Advances in Quantum Chemistry
Publisher	Academic Press Inc.
Pages	429-444
Number of pages	16
ISBN (Print)	0120348446, 9780120348442
DOIs	https://doi.org/10.1016/S0065-3276(03)44028-8
State	Published - 1 Jan 2003

Publication series

Name	Advances in Quantum Chemistry
Volume	44
ISSN (Print)	0065-3276

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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10.1016/S0065-3276(03)44028-8

Cite this

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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.",

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AU - Coronado, E.

AU - Klokishner, S.

AU - Reu, O.

AU - Tsukerblat, B.

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N2 - 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.

AB - 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.

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M3 - Chapter

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BT - Advances in Quantum Chemistry

PB - Academic Press Inc.

ER -

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

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