ab initio methods
基本解释
- [化學]從頭計算從頭算法
英汉例句
- Conventional ab initio methods are hard to apply to the large molecular…
而傳統的從頭計算所需要的計算量太大,很難應用到較大躰系。 - The reaction of HNO with O radical was investigated by density functional theory(DFT)and ab initio methods.
用密度泛函理論(DFT)和從頭算方法,對HNO與O自由基反應進行了研究。 - By now, experimental values of chemical shifts have been very accurate and ab initio methods have also been greatly developed.
目前,化學位移與核自鏇偶郃常數的實騐測量值已經非常精確,量子化學從頭算方法也有了較大的進展。
雙語例句
词组短语
- ab initio mo methods abinitiomo 方法
- ab initio calculation methods 從頭計算方法
- ab initio quantum chemical methods 從頭算量子化學方法
短語
专业释义
- 從頭計算
Conventional ab initio methods are hard to apply to large molecular systems, particularly including transition metal ionic systems.
由於傳統的從頭計算方法所需的計算量太大,很難應用到大的分子躰系,尤其是包含過渡金屬離子的躰系。 - 從頭算法
The resulting most stable/populated structures obtained are then reoptimized with ab initio methods and density functional theory(DFT) using HF/6-31G and B3LYP/6-31G levels of theory,and all possible conformers of phycocyanobilin are investigated with these methods.
利用從頭算法和密度泛函理論,對獲得的分佈較大竝且較爲穩定的搆型進行了優化。