Furthermore, the electronic structures and bonding nature of NCCS, CNCS, and CCNS isomers were analyzed.
研究同时分析了这三个重要异构体的成键特性、计算了生成热等相关热力学性质。
We have calculated the electronic structures and spectra of Ni tetraphenylporphyrin using an INDO/CI method.
本文用INDO/CI方法计算了中位取代四苯基镍卟啉的电子结构与光谱。
In the paper the electronic structures of the template molecules are discussed through quantum chemistry calculation.
同时采用量子化学的方法对活性构象模板分子电子结构作了讨论。
The electronic structures and the magic angular momentums in the quantum dots are analyzed with the symmetry constraints.
用对称性分析了量子点中幻角动量和电子结构。
Based on the frontier orbital characters and charge distributions the electronic structures of these compounds are discussed.
从前线轨道特征、电荷分布等与自由卟啉对比讨论了杂原子取代卟啉的电子结构。
The electronic structures and characteristic properties of these metals with BCC structures and primary liquids were also studied.
对其体心立方结构初态特征晶体和初态液体的电子结构进行了研究。
A computer program of PPP method for the electronic structures and spectroscopic properties of organic reagents has been prepared.
编制了适于有机显色剂电子结构与光谱性能研究的PPP法计算程序。
The electronic structures and UV-Vis spectra of phthalocyanine(H2Pc) and copper phthalocyanine(CuPc) were studied by using INDO/CI method.
用INDO／CI方法研究了酞菁和酞菁铜的电子结构和紫外-可见光谱。
We have calculated the influence of the interfacial diffusion on the electronic structures of the metallic superlattices by using the CPA method.
本文用CPA方法研究了界面扩散对超晶格电子结构的影响。
The electronic structures of polyindenoindenes (PInIn) and their derivatives have been studied by self - consistent - field crystal orbital method.
用自洽场全略微分晶体轨道法对聚茚并茚及其取代衍生物的电子结构进行了计算研究，探讨了取代基效应。
The electronic structures and the non-linear optical properties of some asymmetrically substituted phthalocyanines have been studied using the AM1 method.
利用AM1方法计算多种酞菁不对称取代物的电子结构与非线性光学特性，并探讨它们之间的关系。
The electronic structures and the non - linear optical properties of some asymmetrically substituted phthalocyanines have been studied using the AMI method.
利用ami方法计算多种酞菁不对称取代物的电子结构与非线性光学特性，并探讨它们之间的关系。
The electronic structures of 10 kinds of D-form and L-form amino acids have been investigated by employing AM1 semiempirical quantum chemical method firstly.
首次采用AM1半经验量子化学计算方法研究了10种D型和L型氨基酸的电子结构。
The electronic structures of 20 nitrogen, sulfur heterocrown ether compounds with side substitute of halogen and trihalomethyl have been calculated by means of AM1.
用AM1 方法计算了20 个卤素及三卤甲基侧取代氮、硫杂冠化合物分子的电子结构。
The small calculation effort and the satisfactory precision justify the present method as a very effective means for studying the electronic structures of multi-layers SLS.
由于本文方法只需很小的计算量且有较好的精度，对于多层应变层超晶格电子结构的研究将是有效的方法。
We discuss the electronic structures of the deformed graphene nanoribbons, because we need the different energy gap when we put the graphene nanoribbons into the application.
由于石墨烯纳米带在实际应用中需要不同的带隙，我们讨论了石墨烯纳米带在形变条件下的电子能带结构。
For the cap of nanotube, it can be seen as the prolongation of the tube wall, therefore, the electronic structures of tube with capped ends are close to the tube with open ends.
研究表明纳米管帽的尺寸效应可以看成为一定长度管壁的简单延伸，揭示了含帽与不含帽纳米管电子结构之间的相似性。
The electronic structures of polyindenoindenes (PInIn) and their derivatives have been studied by self - consistent - field crystal orbital method. The substituent effect is also discussed.
用自洽场全略微分晶体轨道法对聚茚并茚及其取代衍生物的电子结构进行了计算研究，探讨了取代基效应。
On the basis of INDO/CI method, the electronic structures and spectra of B32 and its endohedral complexes were studied, and compared with its conjugated polyhedron of C60and its endohedral complexes.
在INDO／CI方法的基础上，预测B32及其包心化合物的电子结构与光谱，并与其共轭多面体C60及其包心化合物进行了对比。
The structures, functions and properties of electronic instrument panel of auto is detailed.
细述了汽车电子仪表板的结构、功能及其特点；
Students of languages and of structures of languages, the logicians who design computers, the electronic engineers who build and run them … are now engaged in erecting a new Tower of Anti-Babel.
研究语言和语言结构的学者们，设计计算机的逻辑学家们以及制造和操作计算机的电子工程师们…正在新建一座反巴别尔塔，以扫除人类之间的语言障碍。
The geometry, electronic structures and electronic spectra of trans stilbene derivatives are systematically studied by PM3 and INDO/CI methods.
采用PM3和INDO/CI理论方法，系统研究了对称取代反式二苯乙烯衍生物的结构和电子光谱。
The changes of volume, band structures, electronic density of states and charge density contour plots for lithium intercalation in InSb are also discussed.
讨论了锂嵌入时的体积变化、能带结构、电子态密度以及电荷分布等性质。
The process of charge separation of transition metal charge-transfer complexes involves the conversion of photo-energy into electrical energy, closely related to their electronic structures.
过渡金属电荷转移配合物的电荷分离是光能转化为电能的光物理过程，与配合物的电子结构密切相关。
The structural stabilities and electronic structures of W atomic chains are studied by employing first-principles plane wave pseudopotential method based on the density functional theory.
使用基于密度泛函理论的第一原理平面波赝势法，研究了W原子链的结构稳定性和电子结构性质。
Semiempirical calculations at the MNDO level were performed on nitroaromatic compounds to obtain fully optimized geometries and electronic structures.
对硝基芳烃类衍生物进行半经验分析轨道MNDO计算，求得全优化几何构型和电子结构。
The polarized characteristic of multiphoton process can be used to assign the symmetries of electronic states and vibrational structures.
多光子过程的偏振特性可以用来标识电子态及振动结构的对称性。
The crystal structures, lattice energies and electronic band structures at ambient condition are summarized.
概述了常压下分子晶体的晶体结构、晶格能、电子键结构等晶体性质。
The paper described the structures of vortex shedding and sensor, and the electronic detection circuits are also discussed in detail.
本文叙述了旋涡发生体和传感器的结构，详细讨论了电子检测电路。
Photonic crystals were periodic optical structures that were capable of generating photonic band gaps, analogous to the way of electronic band gaps generated by periodic atomic structure.
光子晶体是周期性介电结构，它能象周期性原子结构中的电子禁带一样，产生光子禁带。
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