ab-initio method

常見(jiàn)例句

The structure and chemical bonds of 1-Fluorosiltrane have been studied by ab initio method.
本文用量子化學(xué)從頭計(jì)算方法研究了1-苯基雜氮硅三環(huán)的電子結(jié)構(gòu)和化學(xué)鍵。
And the using of scale factor would increase the uncertainty of the calculated results in the Ab-initio method.
從頭計(jì)算中需要引入標(biāo)度因子而增加了計(jì)算結(jié)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）和苯甲酰甲酸甲酯（2）熱分解反應(yīng)的機(jī)理。