ab-initio method

基本解釋

• [化學]從頭計算從頭算方法全始算法

英漢例句

雙語例句

• 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-苯基雜氮硅三環(huán)的電子結構和化學鍵。
• 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）和苯甲酰甲酸甲酯（2）熱分解反應的機理。

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詞組短語

短語

• ab initio quantum -chemical method 量子化學從頭算

• ab-initio method更多詞組

專業(yè)釋義

化學

• 從頭計算

  In addition, ab initio method and DFT method were compared by the computing the 1H-NMR of amino acid zwitterions.
  通過對氨基酸偶極離子的核磁共振計算，比較了從頭計算法和密度泛函兩種方法的優(yōu)劣。

• 從頭算方法

  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.
  本文用從頭算方法，對四氯化苯醌—二苯撐體系(CL-BP)的光誘導電子轉移及溶劑效應進行了理論計算與研究。

• 全始算法