相对论应用于
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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。
- 推荐网络例句
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As she looked at Warrington's manly face, and dark, melancholy eyes, she had settled in her mind that he must have been the victim of an unhappy attachment.
每逢看到沃林顿那刚毅的脸，那乌黑、忧郁的眼睛，她便会相信，他一定作过不幸的爱情的受害者。
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Maybe they'll disappear into a pothole.
也许他们将在壶穴里消失
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But because of its youthful corporate culture—most people are hustled out of the door in their mid-40s—it had no one to send.
但是因为该公司年轻的企业文化——大多数员工在40来岁的时候都被请出公司——一时间没有好的人选。