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- By means of ab inito calculations of MP2/aug-cc-pVDZ and B3LYP/aug-cc-pVDZ methods, the optimized geometries of the (HF)n (n=1~10) are obtained. The (HF)n structure is approach to HF chainconfiguration in crystal, when number of the HF molecule is large. (HF)n体系是典型的氢键体系，本论文中在MP2和B3LYP水平上; 使用aug-cc-pVDZ基组对(HF)n (n=1~10)折线型体系的几何结构进行了优化; 得出的HF分子簇的几何参数趋近于晶体结构结果.
- Ab inito calculation 从头计算
- Then, ab inito periodic calculations were performed on the three predicted crystals using the DFT-GGA-RPBE method.. 运用 DFT-GGA-RPBE 方法对三种预测所得最佳晶体进行周期性从头算。
- The ab inito Confirmation of "the Principle of the Smallest Bond Order"-Nitro Derivatives of Benzene and Aminobenzene[J].Chin.J.Chem.Phys., 2003,16:337. "最小键级原理"的从头算证实-苯和苯胺类硝基衍生物[J].;化学物理学报;2003;16:337
- Keywords Methoxy thiophosphoryl dichloride;Isomerization;Ab inito;Reaction mechanism; 硫代膦酰二氯;异构化;从头计算;反应机理;
- An ab inito Study on the Conformation and Gold(I)-Gold(I) Interaction of the Isomeric H_2C[P (Ph)_2AuX]_2 and HC[P (Ph)_2AuX], (X =I, Cl) H_2C[P(Ph)_2AUX]_2和HC[P(Ph)_2AUX]_3(X=I,CI)型配合物的构象和Au (I)-Au(I)相互作用的从头算研究
- AB and CD intersect at (the point) P. AB线和CD线在P点相交。
- The line AB cuts the line DC at the point E. AB线和DC线在E点相交。
- The lines AB and CD intersect at E. 直线AB与直线CD相交於E点。
- The line AB intersects the line CD at E. 直线AB与直线CD相交於E点。
- I did the calculation by the rule of three. 我是根据比例运算法则计算出来的。
- You are out in your calculation. 你失算了。
- ab inito method 从头计算
- After much calculation, they offered him the job. 经过慎重考虑，他们把这项工作交给他了。
- Did I make any error in my calculation? 我计算中有没有出差错?
- There's an error in your calculation. 你计算中有个错误。
- Your calculation is way off beam. 你的计算大错特错。
- Determined by mathematical calculation. 计算出的通过数学计算来确定的
- The line AB intersects the line CD at O. 直线AB与直线CD相交于O点上。
- He slipped up in his calculation and failed in the examination. 他计算出了错，这次考试未能及格。
