谱几何

The theoretical properties of BTATz were estimated by a B3LYP method based on 6-31G basis set. The stable geometric configuration and bond order were obtained. The vibrational frequencies, IR spectrum and thermodynamics properties under different temperatures were obtained from vibrational analysis, and the relationship between temperature and thermodynamics properties was deducted. Pyrolysis mechanism of BTATz was discussed, and the transition state and activation energy of ring opening reaction of the tetrazole were deducted.

用B3LYP方法，在6-31G基组水平上对其性能进行了计算，得到了其稳定的几何构型和键级；在振动分析的基础上求得体系的振动频率、IR谱及不同温度下的热力学性质，并得到了温度对热力学性能影响的关系式；探讨了其热解机理，推断出四唑环开环时的过渡态和活化能。

The ESR data of 3f suggest that Cu〓 is in a distorted tetrahedral field, that is to say, Cu〓 is coordinated to three tertiaty nitrogen atoms and one chloride anion.

为了探测模型化合物中Cu〓的配位情况和几何构型，采用相同的方法合成和表征了杂双核化合物3f，ESR信号结合质谱信息表明杂双核化合物3f中，Cu〓是四配位的，即它与一个C1〓和三个叔铵氮原子配位而处于变形的四面体场中。

The ESR parameters of 4g strongly indicate that Cu〓 in complex 4g has a trigonal-bipyramidal environment, that is to say, Cu〓 is coordinated to four tertiaty nitrogen atoms and one chloride anion.

为了探测模型化合物中Cu〓的配位情况和几何构型，采用相同的方法合成和表征了杂双核化合物4g，ESR研究结合质谱信息表明在杂双核化合物4g中，Cu〓是五配位的，即它与一个Cl〓和四个叔铵氮原子配位而处于三角双锥场中。

Based on the Kolmogorov spectrum, the expressions are derived for time-averaging factors associated with atmospheric scintillations of unbounded plane wave and spherical wave, in the weak turbulence regime.

基于科尔莫戈罗夫谱，导出了弱湍流起伏区无限平面波和球面波的大气闪烁时间平滑因子的一般表达式，并且用几何光学近似得到了在大孔径和小孔径接收情况下的时间平滑因子近似表达式。

With Death guitarist Schuldiner adopting vocal duties, the band made a major impact on the scene.

随着死亡的吉他手Schuldiner接受主唱的职务，乐队在现实中树立了重要的影响。

But he could still end up breakfasting on Swiss-government issue muesli because all six are accused of nicking around 45 million pounds they should have paid to FIFA.

不过他最后仍有可能沦为瑞士政府&议事餐桌&上的一道早餐，因为这所有六个人都被指控把本应支付给国际足联的大约4500万英镑骗了个精光。