量子化学

Thermal interconversionbetween the polymorphs is extensively investigated by both spectroscopic methods and quantum chemical calculations.

热interconversionbetween的晶型是广泛调查，这两个光谱方法和量子化学计算。

The diagnostic vibrational modes of these complexes were predicted and assigned. Bond length, total atomic charge, frontier molecualr obital energy, molecular obital coefficience, and Mullicken Bonding Population demonstrated that electron transfer should have happened from benzene to ammonium, and therefor the charge-transfer complex should be formed.

通过复合物中的键长、原子净电荷、分子轨道能量和系数、Mullicken成键布居等量子化学参数的分析得出了铵和苯环碳原子发生作用而形成电荷转移复合物，铵和苯之间的作用包含s-π相互作用的结论。

Bond length, total atomic charge, frontier molecualr obital energy, and Mullicken Bonding Population proclaimed that electron transfer ought to be possible from benzene to ammonium to form charge-transfer cpmplexes. The molecular obital coefficience showed that the p-π initeraction must be existed between alkali metal cation and benzene.

键长、原子净电荷、前线轨道能量和分子轨道系数、Mullicken成键布居等量子化学参数表明碱金属阳离子和苯环碳原子发生作用而形成电荷转移复合物，这种作用中包含p-π作用的形式。

The calculations on the binding energy and the population analysis of the ribose-Ln complexes were made by using the coordinates obtained from its single-crystal structures. Theoretical interpretions on the coordination between ribose and rare-earth metal ions were given by the results of the calaulation.

利用本论文得到的一系列的核糖—稀土配合物的单晶结构数据，对各配合物分子的结合能、配合物中各原子的净电荷布居以及稀土金属离子中各原子轨道在成键中的作用等方面内容进行了量子化学计算，并为核糖与稀土金属离子的配位作用提供了理论解释。

Applied quantum chemistry calculating method and a series of calculating program, ground state energies of Cu-O four bonds which was periodical structure unit of CuO〓 plane, were calculated.

应用量子化学ABINTIO计算法，采用系列程序，分别计算了Cu-O单键、线形Cu-O双键，以及Bi系超导体CuO〓面的周期性结构单元Cu-O四键，在不同的几何构型下的基态能量，并计算了相应于CuO〓面的Cu-O四键在平衡几何构型下的一系列激发态能量。

Simultaneously, their quantum chemical descriptors, such as the highest occupied orbital energy, the lowest virtual orbital energy, dipole moment and molecular volume, are obtained.

同时得到相应的量子化学参数，如：分子最高占有轨道能、分子最低空轨道能、分子偶极矩和分子体积等，并将这些理化参数与有机染物的麻醉毒性参数相关联。

The results of simulations have shown that the molecular deposition film is similar to the self-assembled monolayer during scan process.

以量子化学计算结果作为初始条件，进行了分子沉积膜在金探针作用下的扫描过程和纳米压痕过程的模拟。

Aided by quantum chemical calculation, THz-TDS technology has been used to measure and analyse the THz spectra of some typical saccharides and amino acids found in nature.

本文利用THz-TDS技术并借助于量子化学计算方法对自然界存在的多种典型糖类和氨基酸类化合物进行了光谱分析。

The geometries of [99mTc-DADS]+ complexes are optimized by semi -empirical quantum mechanics method ZINDO/1 and many physical and chemical desc riptors are obtained. Multiple regression between this drescriptors and urine up take of 120 min post injection is done and one equation is obtained.

用分子力学、半经验量子化学方法中的ZINDO/1方法对[99mTc-DADS]+系列配合物的结构进行了优化，做了电子结构计算，得到各种物理化学参数和电性参数，并将这些参数对膀胱120 min摄取值进行多元线性回归分析，得到了回归方程。

A number of v=0~57 vibration levels were determined and assigned. The levels cover more than 99% of the potential well depth of the state. No evident autoionization was found related to the levels belonging to the 13 g- state above the ionization threshold, implying the distinct character of the doubly excited valence state from the Rydberg states.

并发现13 g-态能级即使超过电离限时亦无明显的自电离倾向，反映了双电子激发态不同于里德堡态的独特性质。13 g-态是碱金属双原子分子电离限以下唯一的3 g-对称性的态和电离限下唯一较纯的双电子激发态，这些结果为分子结构和量子化学的定量研究提供了重要的信息；（2）通过检测Na 3d 3p原子荧光，观察到Na2分子的33 g和43 g+态在3s+3d解离限以上的预解离能级及其转动线宽加宽等。

However, as the name（read－only memory）implies, CD disks cannot be written onorchanged in any way.

然而，正如其名字所指出的那样，CD盘不能写，也不能用任何方式改变其内容。

Galvanizes steel pallet is mainly export which suits standard packing of European Union, the North America. galvanizes steel pallet is suitable to heavy rack. Pallet surface can design plate type, corrugated and the gap form, satisfies the different requirements.

镀锌钢托盘多用于出口，替代木托盘，免薰蒸，符合欧盟、北美各国对出口货物包装材料的法令要求；喷涂钢托盘适用于重载上货架之用，托盘表面根据需要制作成平板状、波纹状及间隔形式，满足不同的使用要求。