Giant lifetimes of optically excited states and the elusive structure of sodiumnitroprusside

被引：102

作者：

Delley, B ^{[1
]}

Schefer, J ^{[1
]}

Woike, T ^{[1
]}

机构：

[1] UNIV COLOGNE,INST KRISTALLOG,D-5000 COLOGNE 41,GERMANY

来源：

JOURNAL OF CHEMICAL PHYSICS | 1997年 / 107卷 / 23期

关键词：

D O I：

10.1063/1.474143

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The properties of sodiumnitroprusside (Na-2[Fe(CN)(5)NO]*2H(2)O) are investigated by density functional theory. The calculated results both for the free anions as well as for the solid show that the ground-state Born-Oppenheimer surface has local minima for sidewards bonded and inverted NO. The calculated properties for the local minima: very long lifetime because of large barrier, diamagnetism, optical excitation energies, vibrational, and Mossbauer properties are in essential agreement with experiment. The present findings elucidate the possibility of population transfers by illumination with light of different wavelengths. (C) 1997 American Institute of Physics. [S0021-9606(97)02147-8].

引用

页码：10067 / 10074

页数：8

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