ab initio methods

基本解釋

• [化學(xué)]從頭計算從頭算法

英漢例句

雙語例句

• Conventional ab initio methods are hard to apply to the large molecular…
  而傳統(tǒng)的從頭計算所需要的計算量太大，很難應(yīng)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(yīng)進(jìn)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(xué)位移與核自鏇偶郃常數(shù)的實(shí)騐測量值已經(jīng)非常精確，量子化學(xué)從頭算方法也有了較大的進(jìn)展。

• ab initio methods更多例句

詞組短語

短語

• 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(xué)方法

• ab initio methods更多詞組

專業(yè)釋義

化學(xué)

• 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(tǒng)的從頭計算方法所需的計算量太大,很難應(yīng)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(wèi)穩(wěn)定的搆型進(jìn)行了優(yōu)化。