原子簇化学

气相微原子簇化学研究进展

Chemistry of gas phase micro cluster

本文介绍了国家自然科学基金重大项目过渡金属原子簇化学研究的意义、背景、研究内容和研究进展以及今后的设想。

This paper presents the significance , background , substance , progress , and tentative idea in the studies on the chemistry of transition metal cluster compounds , which is one of the major projects supported by National Natural Science Foundation of China .

原子簇量子化学从头算的自洽晶体场模型

A SCF Crystal Field Model for Cluster Ab Initio Calculations

氨在铝原子簇上化学吸附尺寸效应的量子化学研究

Quantum Chemistry Investigation of the Size Effect About the Chemisorption of Ammonia On Aluminum Clusters

钼原子簇合成化学研究&（Ⅰ）一些单核钼化合物的自兜反应和成簇反应规律

Studies on the Synthetic Chemistry of Molybdenum Clusters ──(ⅰ) Some Cluster-forming Rules and the Self-assembly Reactions of Mononuclear Mo Compounds in Mo Cluster Synthesization

钼原子簇合成化学研究&（Ⅱ）某些钼（钨）簇合物的反应规律和设计合成

Studies on Synthesis Chemistry of Mo ( W ) Clusters ──(ⅱ) Some Reaction Rules and Design Synthesis of Mo ( W ) Cluster Compounds

用量子化学的半经验自洽场分子轨道方法CNDO/2研究硫属玻璃中的各种缺陷态，包括带正电荷、负电荷和中性的三配位硫原子簇的化学键。

The defect states in chalcogenide glasses , including positively charged , negatively charged and neutral three-fold coordinated sulphur clusters , were studied by SCF MO CNDO / 2 method .

本文是作者在钼原子簇合成化学研究的综合性报导，包括自兜合成和设计合成两个部分。

A summary in the course of authors'investigation on the synthetic chemistry of Mo cluster contains two parts of self-assembly synthesis and design synthesis , of which the self-assembly synthesis is presented in this paper .

根据对其实验记录的激光等离子体质谱进行分析，发现钒硫原子簇的化学键基本上是共价型的，对应于相同钒原子数目的正负离子的相对丰度分别符合于不同形式的对数正态分布。

By analyzing the mass spectra , it is found that the vanadium and sulphur atoms are bond by covalence bond in cluster , and the size-distribution of clusters with definite V atoms and different number of S atoms can be fitted by lognormal curves .

固体电子结构的原子簇-量子化学理论计算

Theoretical calculations of electronic structures for solid materials by the cluster-quantum chemistry method

钼、铁、硫等原子簇化合物的合成化学与结构化学

Synthetic and structural chemistry of molybdenum - iron - sulfur cluster compounds

通过用射影算子方法，我们对所有原子簇模型中的化学吸附键进行了分析。

The analysis of the chemisorption bond has been carried out by means of projection operator techniques .