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。
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。
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。
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。
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 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。
The formation energy and electronic structures of the series-connected C60 molecule are calculated by the ab initio density–functional theory.
利用第一原理密度泛函理论计算组装C60形成能和电子结构，用半经典隧穿理论研究了串联C60的电子输运特性。
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。
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。
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 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。
It was found that the deepness of impurity energy level is related to the atomic Numbers of doped elements by the analysis of their electronic structures.
通过对电子结构的分析，发现杂质能级的深浅与掺杂元素原子序数有关。
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。
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。
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。
This kind of molecular material has strong nonlinear optical properties, and its electronic structures and dipole moments are calculated by use of density functional theory on ab initio level.
该分子材料具有较强的非线性光学性质，其分子的电子结构和电偶极矩是在密度泛函理论水平上利用从头计算方法得到的。
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。
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。
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