In order to investigate the structural characteristics and stability of some typical polynitrogen compounds in molecular level,such as N+5,N-5,N8 and N10,the structures of them were optimized by B3LYP method on 6-31G(d,p) basis set.
为了从分子水平探索典型氮原子簇化合物N5+、N5-、N8、N10的结构特征和稳定性,采用B 3LYP方法,在6-31G(d,p)基组水平下对N5+、N5-、N8、N10的结构进行了优化,得到稳定的几何构型和分子轨道。
Third-order nonlinear optical properties of the Mo(W,V)/S/Cu(Ag,Au)cluster compounds;
含硫原子簇化合物的三阶非线性光学性质
Synthesis and Structure of Trimetallic Lithium-Sodium-Potassium Cluster Compound
锂、钠、钾三金属原子簇化合物的合成与结构表征
Synthesis and Properties of Calix[4]arene Based Receptors Containing Transition Metal Clusters
杯［4］芳烃过渡金属原子簇化合物的合成及性质研究
V(W, Mo)/S/Cu Heterometallic Clusters: Syntheses, Structures and Third-order Nonlinear Optic Properties;
V（W，Mo）/S/Cu异金属原子簇化合物的合成、结构及三阶非线性光学性质
Studies on Synthesis Chemistry of Mo(W) Clusters ──(Ⅱ) Some Reaction Rules and Design Synthesis of Mo(W) Cluster Compounds
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
Quantum Chemistry Investigation on Nitrogen Clusters and Blue-Shifting Hydrogen Bond Systems;
氮原子簇合物及蓝移型氢键的量子化学研究
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──（Ⅰ）一些单核钼化合物的自兜反应和成簇反应规律
Theoretical Study on the Binary Cluster and Hydrogen Bonded Radical Complexes;
二元原子团簇和自由基氢键络合物的量子化学研究
The antigenic determinant is carbohydrate without saliva acid.
抗原决定簇为不含涎酸的碳水化合物。
The Quantum Chemical Studies on the Structures and Spectroscopic Properties of Carbon Chain Clusters
含碳簇合物电子光谱的量子化学研究
Synthesis and Crystal Structure of Mo(W)/Cu/S Cluster Compounds;
Mo（W）/Cu/S金属原子簇合物的合成及表征
Synthese and Property Study of Decatungstate Hybrid Material and Sulfonatocalix[4]arene Supramolecular Compounds;
钨十簇杂化化合物及杯[4]磺酸超分子化合物合成与性质研究
The Synthesis and Structure Study of a New-kind of Carbonyl Cluster with Seven-Nuclear Co Atoms
一种新型结构的七核钴原子羰基簇合物的合成与结构研究
Heterobimetallic Chalcogenide Cluster Polymers: Syntheses, Structures and Third-order Nonlinear Optic Properties;
杂双金属硫属原子簇聚合物的合成、结构及三阶非线性光学性质
Synthesis and Structures of Ruthenium and Iron Carbonylclusters Containing P, S Coordination Atoms;
含磷、硫配原子的铁钌羰基簇合物的合成、表征与结构研究
Design of Polyoxometalates, Redox Properties and Catalytic Studies;
多元多金属含氧簇合物组成设计、氧化还原性质及催化性能研究
Synthesis and Crystal Structures of exo-Polyhedral Cyclized Nickelaundecaborane Clusters
簇外环化镍十硼烷簇合物的合成与结构研究
Effect of Platinum Doping on the Performance of Electrocatalytic O_2 Reduction on Ru-Se Nano-Cluster;
Pt掺杂对Ru-Se纳米簇合物电催化还原氧性能的影响
Structural changes during freezing and coalescing of small sized clusters on atomic scale
小尺寸铜团簇冷却与并合过程中结构变化的原子尺度研究