Internal vibrations of the Li(NH3)4+ complex analyzed from ab initio, density functional theory, and the classical spring network model.
Internal vibrations of the Li(NH3)4+ complex analyzed from ab initio, density functional theory, and the classical spring network model.
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从头开始、密度泛函理论和经典弹簧网络模型分析了 Li(NH3)4 配合物的内部振动。
DOI：
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发表时间：
2008
影响因子：
2.9
通讯作者：
S. Hannongbua
中科院分区：
文献类型：
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作者：
U. Pinsook;R. Scheicher;R. Ahuja;S. Hannongbua
本文报道了我们用三种不同的方法研究Li（NH3）4（+）配合物内振动的理论结果，即经典的弹簧网络模型、密度泛函理论和从头算Hartree-Fock加Møller-Plesset关联能修正.均衡李…N和N... N距离分别为2.12和3.47 A，与实验数据吻合得很好。理论上确定的最低模式的振动频率与非弹性X射线散射测量中提取的那些是在很好的协议。从群论的考虑，Li（NH3）4（+）配合物的内部振动类似于四面体物体的振动。建议进一步的实验研究。
We report our theoretical findings regarding internal vibrations of the Li(NH 3) 4 (+) complex which have been studied using three different methods, namely, a classical spring network model, density functional theory, and ab initio Hartree-Fock plus Møller-Plesset correlation energy correction truncated at second-order. The equilibrium Li...N and N...N distances are found to be 2.12 and 3.47 A, respectively, in good agreement with the experimental data. The theoretically determined vibrational frequencies of the lowest modes are in good agreement with those extracted from inelastic X-ray scattering measurements. From group theory considerations, the internal vibrations of Li(NH 3) 4 (+) complexes resemble those of a tetrahedral object. Further experimental investigation is suggested.