First-principles study of the hexahalogenotechnetate(IV) ions TcX62- [X = Cl, Br]

被引：6

作者：

Weck, Philippe F. ^{[1
,2
]}

Kim, Eunja ^{[3
]}

Czerwinski, Kenneth R. ^{[1
,2
]}

机构：

[1] Univ Nevada, Dept Chem, Las Vegas, NV 89154 USA

[2] Univ Nevada, Harry Reid Ctr Environm Studies, Las Vegas, NV 89154 USA

[3] Univ Nevada, Dept Phys & Astron, Las Vegas, NV 89154 USA

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 487卷 / 4-6期

关键词：

LUMINESCENCE; HALIDES;

D O I：

10.1016/j.cplett.2010.01.043

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：

We report all-electron scalar relativistic calculations of the structural and electronic properties of the octahedral hexahalogenotechnetate(IV) ions TcX62- [X = Cl, Br] using spin-polarized density functional theory. The calculated bond distances are in good agreement with X-ray diffraction (XRD) and extended X-ray absorption fine structure (EXAFS) data available for salts of hexachloride and hexabromide technetate ions. Molecular-orbital analysis shows the importance of the hybridization between Tc 4d orbitals and p orbitals of the ligands. Normal modes of vibration of the hexachloride and hexabromide complexes of Tc and Re have also been computed and assessed by comparison with spectral data for salt crystals of technetate/rhenate complex ions. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：190 / 193

页数：4

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