Ab initio study on the electronic structure and vibration modes of alkali and alkaline-earth amides and alanates
Ab initio study on the electronic structure and vibration modes of alkali and alkaline-earth amides and alanates
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DOI：
10.1088/0953-8984/21/18/185501
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发表时间：
2009-05
期刊：
影响因子：
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通讯作者：
T. Tsumuraya;T. Shishidou;T. Oguchi
中科院分区：
文献类型：
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作者：
T. Tsumuraya;T. Shishidou;T. Oguchi
我们研究了几种酰胺 M(NH2)n 和铝氢化物 M(AlH4)n（M = K、Na、Li、Ca 和 Mg）的电子结构和振动模式，重点关注阳离子态的作用。将计算出的这些化合物的呼吸伸缩振动模式与测量的红外和拉曼光谱进行比较。在酰胺中，我们发现了一个显着的趋势，即NH2的呼吸模式频率和结构参数随着阳离子的电离能而变化。这种趋势可以通过阳离子轨道和 (NH2)− 分子轨道之间的杂化强度来解释。结合电子结构阐明了振动频率与结构参数之间相关性的微观机制。还讨论了铝酸盐中可能存在的类似趋势。
We study the electronic structure and vibrational modes of several amides M(NH2)n and alanates M(AlH4)n (M = K, Na, Li, Ca and Mg), focusing on the role of cation states. Calculated breathing stretching vibration modes for these compounds are compared with measured infrared and Raman spectra. In the amides, we find a significant tendency such that the breathing mode frequencies and the structural parameters of NH2 vary in accordance with the ionization energy of cation. The tendency may be explained by the strength in hybridization between cation orbitals and molecular orbitals of (NH2)−. The microscopic mechanism of correlations between the vibration frequencies and structural parameters is elucidated in relation to the electronic structure. A possible similar tendency in the alanates is also discussed.