Matrix infrared spectra and theoretical studies of thorium oxide species: ThOx and Th2Oy.
Matrix infrared spectra and theoretical studies of thorium oxide species: ThOx and Th2Oy.
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DOI：
10.1021/jp208926m
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发表时间：
2011-11
期刊：
影响因子：
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通讯作者：
L. Andrews;Yu Gong;B. Liang;Virgil E. Jackson;Ryan Flamerich;Shenggang Li;D. Dixon
中科院分区：
文献类型：
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作者：
L. Andrews;Yu Gong;B. Liang;Virgil E. Jackson;Ryan Flamerich;Shenggang Li;D. Dixon
在Ar和Ne基质中获得了三种新的氧化钍物种的红外光谱。在电子结构计算的辅助下，所有的产物都用氧同位素样品进行了实验表征。基态钍原子与O(2)反应生成THO(2)分子，Th(2)O(4)可二聚生成Th(2)O(4)。TH(2)O(4)的闭壳单重态基态具有非平面C(2 H)对称性。还观察到了(1)A(G)(D(2))基态的菱形Th(2)O(2)分子，并推测它是通过Th(2)与O(2)反应形成的。此外，中性二氧化钍的电子俘获导致了ThO(2)(-)阴离子的形成。预测它将具有与中性ThO(2)分子相似的几何构型的双重基态。给出了未观察到的Th(2)O和Th(2)O(3)分子的电子结构计算。
Infrared spectra of three new thorium oxide species have been obtained in argon and neon matrixes. All of the products are experimentally characterized using isotopic oxygen samples with the aid of electronic structure calculations. Ground state thorium atoms react with O(2) to form the ThO(2) molecules, which can dimerize to give Th(2)O(4) products. Th(2)O(4) is predicted to have nonplanar C(2h) symmetry for its closed shell singlet ground state. The rhombus-shaped Th(2)O(2) molecule in the (1)A(g) (D(2h)) ground state is also observed and its formation is proposed via the reaction of Th(2) with O(2). In addition, electron capture of neutral thorium dioxide results in the formation of the ThO(2)(-) anion. It is predicted to have a doublet ground state with a geometry similar to that of the neutral ThO(2) molecule. Electronic structure calculations on the unobserved Th(2)O and Th(2)O(3) molecules are also provided.