A pseudo-Jahn-Teller model of the photochromic effect in sodium nitroprusside

被引：10
作者：
Coronado, E
Klokishner, S
Reu, O
Tsukerblat, B
机构：
[1] State Univ Moldova, Kishinev 2009, Moldova
[2] Univ Valencia, Inst Ciencia Mol, Burjassot 46100, Spain
[3] Ben Gurion Univ Negev, IL-84105 Beer Sheva, Israel
来源：
POLYHEDRON | 2003年 / 22卷 / 14-17期
关键词：
photochromic effect; metastable states; pseudo-Jahn-Teller effect; electron transfer;
D O I：
10.1016/S0277-5387(03)00172-4
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
A new model for the photochromic effect in sodium nitroprusside Na-2[Fe(CN)(5)(NO)].2H(2)O based on the concept of the pseudoJahn-Teller effect is proposed. The model takes into account the electron transfer from the Fe2+ ion to the pi* 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. (C) 2003 Elsevier Science Ltd. All rights reserved.
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页码：2527 / 2535
页数：9
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