The molecular geometry

The molecular geometry of 4a has been determined by a single crystal X-ray structure analysis .

解析了4a的X鄄射线单晶结构。

The molecular geometry and the fundamental vibrational frequency are insensitive to the computation conditions , while the total energy and bond energy are pretty sensitive .

分子几何构型和振动基频对计算条件不太敏感，总能量和键能对计算结果较敏感。

In addition , the changes of molecular geometry , atomic natural charge and IR spectra of the reaction system during the crucial step of O to attack H showed that the rupture of C H bond and the formation of O H bond were concerted stepwise .

NO2中O进攻1-H决速反应过程中，分子几何、原子自然电荷及IR光谱变化表明，CH键的断裂和NH键的形成是一个协同过程；

The Optimization Study on Molecular Geometry of Amine Components of Mannich Reaction

Mannich反应胺组分的分子几何优化研究

Magnetization intensified bacterial preoxidation promoted the dissolution of oxygen and mineral ingredients in magnetized water and changed the molecular geometry of water without necessity of any chemcial reagents .

此法无需引入化学试剂即可强化生物浸矿过程，改变水的结构，促进氧气在水中的溶解，提高矿石成分的溶解性。