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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.
- 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。
- 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。
- Dipole Moment in Quantum Chemistry Calculation 量子化学计算中的电偶极矩
- 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。
- Quantum Chemistry Calculation of Sesbania Gum Molecule 田菁胶大分子的量子化学计算
- 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。
- Quantum chemistry calculation on titanium diboride crystal 二硼化钛电子结构的量子化学计算
- Keywords quantum chemistry calculation;ketene;bent geometry;NBO; 量子化学计算;烯酮;弯曲几何;NBO分析;
- Keywords quantum chemistry calculation;DDQ;coordination compounds; 量子化学;金属配合物;DDQ;
- Quantum Chemistry Calculation Research of the Aromaticity on Alumazene 环铝氮烷芳香性的量子化学计算研究
- Quantum Chemistry Calculation on Mineral Surface Chemistry Character of Apatite 磷灰石矿物表面化学特性的量子化学计算
- Keywords vanillin Schiff base;molecular property;quantum chemistry calculation; 香兰素席夫碱;分子特性;量子化学计算;
- Quantum chemistry is still in its infancy. 量子化学仍处于发展初期。
- Synthesis of Sebacoyl Hydroxamic Acid and Its Complexes and Quantum Chemistry Calculation of the Ligand 癸二酰异羟肟酸及其金属配合物的合成和配体的量化计算
- Synthesis, Characterization and Quantum Chemistry Calculation of Manganese Superoxide Dismutase Mimic 锰超氧化物歧化酶模型化合物的合成、表征及量化计算
- Synthesis, Characterization and Quantum Chemistry Calculation of Nickel-containing Superoxide Dismutase Mimic 镍超氧化物歧化酶模型化合物的合成、表征和量化计算
- The Quantum Chemistry Calculation of the Active Site of a Novel Vanadium-Containing Superoxide Dismutase 钒模拟超氧化物歧化酶的活性中心计算
- Quantum Chemistry Calculation of the Copper and Zinc Active Site of Natural Enzyme 铜锌金属天然酶活性中心量子化学计算
- Research on Mechanism of Adsorption between C_3H_6/C_3H_8 and AgCl,CuCl with Quantum Chemistry Calculation C_3H_6/C_3H_8在AgCl、CuCl上吸附作用的量子化学计算研究
