ab-initio method
基本解释
- [化学]从头计算从头算方法全始算法
英汉例句
- 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。
双语例句
词组短语
- ab initio quantum -chemical method 量子化学从头算
短语
专业释义
- 从头计算
In addition, ab initio method and DFT method were compared by the computing the 1H-NMR of amino acid zwitterions.
通过对氨基酸偶极离子的核磁共振计算，比较了从头计算法和密度泛函两种方法的优劣。 - 从头算方法
In this work, theoretical calculations for the photoinduced intermolecular electron transfer and solvent effect of chloranil-biphenylene(CL-BP) complex by means of ab initio method have been performed.
本文用从头算方法，对四氯化苯醌—二苯撑体系(CL-BP)的光诱导电子转移及溶剂效应进行了理论计算与研究。 - 全始算法