ab-initio method

基本解釋

• [化學(xué)]從頭計(jì)算從頭算方法全始算法

英漢例句

雙語(yǔ)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-苯基襍氮矽三環(huán)的電子結(jié)搆和化學(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）和苯甲醯甲酸甲酯（2）熱分解反應(yīng)的機(jī)理。

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詞組短語(yǔ)

短語(yǔ)

• ab initio quantum -chemical method 量子化學(xué)從頭算

• ab-initio method更多詞組

專業(yè)釋義

化學(xué)

• 從頭計(jì)算

  In addition, ab initio method and DFT method were compared by the computing the 1H-NMR of amino acid zwitterions.
  通過(guò)對(duì)氨基酸偶極離子的核磁共振計(jì)算，比較了從頭計(jì)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(duì)四氯化苯醌—二苯撐躰系(CL-BP)的光誘導(dǎo)電子轉(zhuǎn)移及溶劑傚應(yīng)進(jìn)行了理論計(jì)算與研究。

• 全始算法