该词条未找到_海词词典

您要查找的是不是：

Studies on Electronic Structures and Spectra of Fullerenes Doped with Nitrogen and Boron. 氮杂及硼杂碳笼的电子结构和光谱研究。
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。
AB INITIO STUDIES ON THE ELECTRONIC STRUCTURES OF METALLOCARBOHEDRENE Hf 8C 12 CLUSTER ? Hf_8C_(12)金属碳多面体电子结构的从头计算研究
The electronic structures of Ca_3Co_2O_6 and Ni-doped ones are calculated using density functional and discrete variation method(DFT-DVM). 用离散变分密度泛函方法(DFT DVM)计算了钴酸盐Ca3Co2O6及其掺镍体系;讨论了电子结构;化学键等与热电性能之间的关系.
Its electronic structure is discussed by using EHMO method. 而且还用EHMO方法研究了配合物的电子结构。
Abstract : The derivatives of HNS were optimized to obtain their molecular geometries and electronic structures at the DFT-B3LYP/ 6-31G* level. 摘要：用量子化学密度泛函理论方法，在B3LYP/6-31G*水平下，对六硝基芪衍生物进行了几何构型全优化和电子结构计算。
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。
Electronic structures of (TATB)n(n = 1-4) and the interactions among TATB molecules are studied by density function and discrete variational (DFT-DVM) method. 用离散变分密度泛函方法(DFT-DVM)研究了(TATB)n,n=1-4的电子结构,讨论了TATB分子之间的相互用。
German-born Canadian physicist. He won a1971 Nobel Prize for chemistry for his contributions to the understanding of the electronic structure and geometry of molecules. 赫尔茨伯格，格哈得生于1904德裔加拿大物理学家。他因理解分子的电子构造与几何形状而做出的贡献而获1971年诺贝尔化学奖
The correlationship between electronic structures of polyoxometalates based onDFT-DVM and antitumor activities of polyoxometalates could be expressedcorrectly by WQTI. 利用加权量子拓扑指数建立了抗肿瘤多酸的电子结构及其抗肿瘤活性之间的构效关系；
The geometric configurations, electronic structures and vibrational frequencies of the (BCO)_n~+(n=1-12) were calculated with B3LYP method at 6-31G* level. 用密度泛函理论(DFT)的B3LYP方法;在6-31G~*水平上对(BCO)_n~+(n=1-12)团簇的几何结构、电子结构、振动频率等性质进行了理论研究.
This method has been used to calculate electronic structures of the icosahedral,tetrahedral and dihedral fullerenes and some stability rules are obtained. 这种方法已经用于系统地研究具有二十面体群、四面体群和二面体群对称性的各富勒烯同系列，并且得到规律性的结果。
The electronic structures of 20 of oxa , aza , thia macrocyclic compounds with side substitute of halogen and trihalomethyl have been calculated by use of AM1. 用AM1方法计算了20个卤素及三卤甲基侧取代氧、氮、硫杂大环化合物的电子结构。
The fully optimized geometries and electronic structures of seven nitramino derivatives of tetrazole are calculated by ab initio method at HF/6 - 31G* level. 运用从头计算法;在HF/6-31G水平下;全优化计算了7种硝氨四唑衍生物的分子几何和电子结构.;结果表明;标题物的四唑环近似为平面构型;
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。
In chapter 5, the electronic structures of chlorosulfonyl pseudohalide ClSO2X (X = Cl, NCO, N3) are studied by PES experiment combined with the OVGF calculation. 第五章中，采用紫外光电子能谱手段结合理论计算研究了系列拟卤素化合物ClSO2X (X = Cl, NCO, N3)的PES谱和电子结构。
The optimized geometries and electronic structures of pyridopyrimidines derivatives were calculated by the DFT method of quantum chemistry at B3LYP/6-31G basis set levels. 采用量子化学密度泛函理论(DFT)方法,在B3LYP/6-31G*基组水平上对吡啶并嘧啶类衍生物进行了几何构型优化和电子结构计算。
Electronic structure and bonding model of TATB are studied by density function and discrete varia-tional (DFT-DVM) method. 用离散变分密度泛函方法(DFT-DVM)研究了TATB分子的电子结构和成键图像。
Helen became an electronic engineer. 海伦成了一名电子工程师。
An unwanted false electronic pulse. 一种不希望有的假电子脉冲。