Structures and electronic spectra of [Pt2(P2O5H2)4X2]4-(X = Cl,Br and I): A comparative study of ab initio and density functional theory

Qing-Jiang Pan; Xin Zhou; Hai-Tao Yu

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Structures and electronic spectra of [Pt2(P2O5H2)4X2]4-(X = Cl,Br and I): A comparative study of ab initio and density functional theory

机译：[Pt2（P2O5H2）4X2] 4-（X = Cl，Br和I）的结构和电子光谱：从头算和密度泛函理论的比较研究

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The structures of [Pt2(P2O5H2)X2]4- (X = Cl (1),Br (2) and I (3)) were optimized using the ab initio and density functional theory methods.It is shown that the geometry parameters estimated by MP2 and XaVWN are closer to experimental values.We performed the time-dependent density functional theory (TD-DFT) calculations to explore the influence of different density functionals and structures on electronic absorption spectra in solution.The experimental absorptions with the featured sigma(d_(z~2)) -> sigma (d_(z~2)) and pi(d_(xz),d_(vz)) -> sigma(d_(z~2)) transitions are well reproduced by the theoretical calculations.

机译：使用从头算和密度泛函理论方法优化了[Pt2（P2O5H2）X2] 4-（X = Cl（1），Br（2）和I（3））的结构，表明几何参数估计MP2和XaVWN的实验吸收值更接近实验值。我们进行了时变密度泛函理论（TD-DFT）计算，以探索不同密度泛函和结构对溶液中电子吸收光谱的影响。 d_（z〜2））-> sigma（d_（z〜2））和pi（d_（xz），d_（vz））-> sigma（d_（z〜2））过渡通过理论计算得到很好的再现。

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《Inorganic Chemistry Communications》 |2007年第2期|共4页
作者
Qing-Jiang Pan; Xin Zhou; Hai-Tao Yu;
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正文语种 eng
中图分类无机化学;
关键词
Binuclear platinum(III) complex; Electronic spectra; TD-DFT;

机译：双核铂（III）配合物;电子光谱;TD-DFT;

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机译：[Pt2（P2O5H2）4X2] 4-（X = Cl，Br和I）的结构和电子光谱：从头算和密度泛函理论的比较研究
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Structures and electronic spectra of [Pt2(P2O5H2)4X2]4-(X = Cl,Br and I): A comparative study of ab initio and density functional theory

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