相对论应用于

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relativize

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Based on the analysis of the Jahn-Teller effect,vibronic interaction and the resolution of group representations, the possiblegcometrical configurations of 〓 have been derived for the first time, the results arein good agreement with the calculation esults.Firstly, the reasonable dissociative limits for the diatomic molecules of ZrCo,ZrH, CoH, UH,〓 and AlNi have been derived based on the Atomic and MolecularReactive Statics and the resolution of group representations. The groundelectronic states, which are 〓,〓,〓 and 〓 respectively for thesemolecules, have also been optimized based on the RECP method.

本文根据相对论有效原子实势和密度泛函理论方法(B3LYP／SDD与B3LYP／6-311G〓)，用Gaussian-98W程序研究了ZrCo、ZrH、CoH、UH、〓、AlNi、〓、HZrCo和〓分子的分子结构、分析势能函数、微观力学性质和光谱性质；首次建立了计算固体金属氢化物体系宏观性质理论模型，并应用于ZrCo、Zr和Co的氢化反应体系研究，理论计算与实验结果基本一致；基于Monte-Carlo准经典轨线方法，首次研究了H与ZrCo和Co与HZr的分子反应动力学。