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- The absorption spectrum by using CIS method of quantum chemistry calculation agrees with the experimental spectrum. 用量化计算中的CIS方法所得的吸收谱理论值与实验值吻合较好.
- The thermal decomposition mechanism and the structure of the principal decomposition products were studied with quentum chemistry calculation method. 并结合量子化学计算的有机物结构的键长、原子静电荷研究了热分解机理,推断了热分解机理和产物及贮藏期。
- Based on quantum chemistry calculation, Gaussian 03 has been used to study why surface nitridation facilitates the initial growth of ALD Al2O3. 3．基于量子化学计算，论文应用Gaussian 03研究了表面氮化促进原子层淀积Al2O3薄膜初始生长的原因。
- Firstly, Ab initio quantum chemistry calculations of Be~+He_n (n=1-12), Mg~+He_n (n=l-10) and Mg~(2+)He_n (n=1-10) complexes are performed using GAUSSIAN03 software package. 而Mg~(2+)He_n(n=1-10)离子团簇具有更高的对称性，二价镁离子总被氦原子包围于中心。
- In this paper,the rate constant and equilibrium constant of the crack reaction of methyl silicane were obtained with the transition state theory and quantum chemistry calculation. 本文采用过渡态理论和量子化学计算方法,首次计算得到了甲硅烷裂解反应的速率常数和平衡常数,并对结果进行了讨论。
- Based on quantum chemistry calculative methods,the geometric structure,stability and frontier molecular orbital of benzene,pyridine,pyridazine,pyrimidine and pyrazine are discussed in this paper. 采用量子化学计算方法讨论了苯及其吡啶、哒嗪、嘧啶、吡嗪5个分子的几何构型、稳定性和前线分子轨道。
- One of chemistry calculation methods is how to calculate with chemical reaction diagram this article mainly introduces some methods and steps on designing chemical reaction diagram. 利用化学反应关系图进行计算,是化学计算的基本方法之一。比较详细地介绍了设计化学反应关系图的方法和步骤。
- We have three periods of chemistry a week. 我们一星期三节化学课。
- The scientist probed into the secrets of chemistry. 这位科学家探索了化学的种种奥秘。
- Chemistry was her favourite subject at school. 她上学时最喜欢化学。
- No one can cope with him in Chemistry. 在化学方面，谁也比不上他。
- I am not good at organic chemistry. 我的有机化学学得不好。
- We will do a Chemistry experiment this Friday. 这个周五我们要做化学试验。
- Have you finished calculating yet? 你计算好了吗?
- Dipole Moment in Quantum Chemistry Calculation 量子化学计算中的电偶极矩
- The act, process, or result of calculating. 计算计算的行为、操作或结果
- The work of calculating wages can be done by a computer. 计算工资的事可以用计算机来做。
- He is an authority in the region of chemistry. 他是化学界的权威。
- I have only a rudimentary grasp of chemistry. 我只掌握了化学的初步知识。
