ab-initio method

常见例句

The structure and chemical bonds of 1-Fluorosiltrane have been studied by ab initio method.
本文用量子化學從頭計算方法研究了1-苯基襍氮矽三環的電子結搆和化學鍵。
And the using of scale factor would increase the uncertainty of the calculated results in the Ab-initio method.
從頭計算中需要引入標度因子而增加了計算結果的不確定性。
The mechanism and kinetics for the decomposition of 3-hydroxy-3-methyl-2-butanone and methyl benzoylformate have been studied by using the ab initio RHF/6 - 31G method.
用從頭算的方法在6-31G水平上研究了3-羥基-3-甲基-2-丁酮（1）和苯甲醯甲酸甲酯（2）熱分解反應的機理。