ab-initio method

常见例句

The structure and chemical bonds of 1-Fluorosiltrane have been studied by ab initio method.
本文用量子化学从头计算方法研究了1-苯基杂氮硅三环的电子结构和化学键。
And the using of scale factor would increase the uncertainty of the calculated results in the Ab-initio method.
从头计算中需要引入标度因子而增加了计算结果的不确定性。
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.
用从头算的方法在6-31G水平上研究了3-羟基-3-甲基-2-丁酮（1）和苯甲酰甲酸甲酯（2）热分解反应的机理。