quantum chemical calculation 中文意思是什麼
quantum chemical calculation
解釋
量子化學計算- quantum : n. （pl. -ta ）1. 量，額；定量，定額；份；總量。2. 【物理學】量子。
- chemical : adj 化學的，化學作用的；應用化學的，用化學方法獲得的。n 〈常 pl 〉化學製品；藥品。 fine chemicals...
- calculation : n. 1. 計算，計演算法。2. 推定，預測。3. 深思熟慮，精打細算；慎重的計劃；算計。
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Synthesis of n - methyl - 2 - 4 - formylphenyl - 3, 4 - 60 pyrrolidine and its quantum chemical calculation
60吡咯烷衍生物的合成及量子化學計算 -
The emphases in this paper are focused on the important chemical processes and quantum chemical calculation on the formation of secondary organic aerosols
本文將重點介紹二次有機氣溶膠形成的重要化學過程和量子化學計算研究。 -
In the paper, li5mn4o83 + li5mn12o24 -, li5mn16o32 +, li17mn16o329 + clusters selected by " seed atoms " were calculated theoretically by means of the quantum chemical dv - xa calculation method. form the angle of electronic structure, the status of lithium ion and the electrochemical properties of lixmn2o4 were discussed preliminarily according to different conditions ( x = l, 2 ). based on calculation results, it ' s found that the jahn - teller distortion, which was thought to lead to poor cyclability, occurred during the discharge of lixmn204, and we also confirmed the formation of a novel phase with low energy after overdischarge ( x = 2 )
為了從微觀上認識錳系正極材料的結構和電化學性能之間的關系，本文提出了採用量子化學離散變分x （方法，對結合「種子原子法」選取的li5mn4o83 + 、 li5mn12o24 - 、 li5mn16o32 + 、 li17mn16o329 +等錳系正極材料的原子團簇進行了理論計算，從電子結構上初步探討了鋰離子嵌入正極材料后的存在形式以及鋰離子的嵌入對電極材料電化學性能的影響，同時還從結構上對鋰離子電池的循環性能和容量進行了初步的討論。
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