基本解釋[化學(xué)]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(xué)從頭計算方法研究了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.從頭計算中需要引入標(biāo)度因子而增加了計算結(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)的機理。ab-initio method更多例句詞組短語短語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—二苯撐躰系(CL-BP)的光誘導(dǎo)電子轉(zhuǎn)移及溶劑傚應(yīng)進行了理論計算與研究。全始算法