Mossbauer, nuclear inelastic scattering and density functional studies on the second metastable state of Na2[Fe(CN)5NO]•2H2O

被引：0

作者：

Rusanov, V. ^{[2
]}

Paulsen, H. ^{[1
]}

Boettger, L. H. ^{[1
]}

Winkler, H. ^{[1
]}

Wolny, J. A. ^{[1
]}

Koop, N. ^{[3
]}

Dorn, Th. ^{[4
]}

Janiak, C. ^{[4
]}

Trautwein, A. X. ^{[1
]}

机构：

[1] Med Univ Lubeck, Inst Phys, D-23538 Lubeck, Germany

[2] Univ Sofia, Fac Phys, Dept Atom Phys, BU-1126 Sofia, Bulgaria

[3] Med Univ Lubeck, Inst Biomed Opt, D-23538 Lubeck, Germany

[4] Univ Freiburg, Inst Anorgan & Analyt Chem, D-79104 Freiburg, Germany

来源：

HYPERFINE INTERACTIONS | 2007年 / 175卷 / 1-3期

关键词：

density functional calculations; metastable states; Mossbauer spectroscopy; nuclear inelastic scattering;

D O I：

10.1007/s10751-008-9598-8

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The structure of the light-induced metastable state SII of Na-2[Fe(CN)(5)NO]center dot 2H(2)O was investigated by transmission Mossbauer spectroscopy (TMS) in the temperature range between 85 and 135 K, nuclear inelastic scattering (NIS) at 98 K using synchrotron radiation and density functional theory (DFT) calculations. The DFT and TMS results strongly support the view that the NO group in SII takes a side-on molecular orientation and, further, is dynamically displaced from one eclipsed, via a staggered, to a second eclipsed orientation. The population conditions for generating SII are optimal for measurements by TMS, yet they are modest for accumulating NIS spectra. Optimization of population conditions for NIS measurements is discussed and new NIS experiments on SII are proposed.

引用

页码：141 / 150

页数：10

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