2) inversion geometry
反演几何
3) geometric structure
几何结构
1.
The geometric structure and stability of(GaP)_n,(GaP)_n~+ and(GaP)_n~-(n=1～6) Clusters;
(GaP)_n,(GaP)_n~+和(GaP)_n~-(n=1~6)团簇的几何结构与稳定性(英文)
2.
The geometric structure and stability of B_mP_n and B_mP_n~-(m+n≤5) clusters;
B_mP_n和B_mP_n~-(m+n≤5)团簇的几何结构与稳定性
3.
The geometric structure of carbon nanotubes (CNTs) is introduced,the symmetry of zigzag and armchair CNTs is analyzed and these symmetry elements are abstracted and summarized.
在讨论了碳纳米管的几何结构的基础上 ,对齿型和椅型碳纳米管的对称性进行了分析并将这些对称元进行了抽象和总结 。
4) geometry structure
几何结构
1.
In this paper,choosing as the studied object,and using Hartree-Fock Theory and Density Founctional Theory,we optimized the geometry structure of the molecule and calculated the electronic structure of it.
选择C12H10分子作为研究对象,分别利用HF和DFT这两种方法进行了分子几何结构的优化和电子结构的计算。
2.
The basic geometry structure,the vibration spectra and molecular orbital density of the C20 fullerene molecule have been studied.
在B3LYP/6-31G*基组下完成了在C1群对称性下C20分子的几何结构优化,并通过计算得出了C20分子的能态、轨道密度和基振光谱。
5) geometry
[英][dʒi'ɔmətri] [美][dʒɪ'ɑmətrɪ]
几何结构
1.
The geometry and properties of three isomers of azobispyridine;
偶氮联吡啶三种异构体的几何结构及性质
2.
The geometry of LaNi_5 was optimized and the parameters and properties of the structure were given.
根据密度泛函理论,采用总体能量计算方法,以扩展平面波函数为基集,并结合超软赝势技术,对LaNi5的不同Ni位分别被Co取代后的晶体几何结构进行了优化,从理论上给出了其结构参数及性质。
3.
In this paper, the geometry, stability, binding energy and energy level distribution of small clusters of Ru2～8 are investigated by Density Functional Theory (DFT).
采用密度泛函理论中的广义梯度近似(DFT/GGA)方法,对Run团簇(n = 2~8)的几何结构与稳定性、束缚能以及能级分布的关系进行了研究,并分析了随着团簇原子数的增加,团簇的几何结构和费米能级的变化,结果表明:Ru簇的几何结构在4个原子以前是平面结构,而从5个原子开始为空间立体的稳定结构,束缚能随金属原子数的增加而增加。
6) geometric structures
几何结构
1.
The geometric structures and magnetism of the three probable isomers for Ni_2Sn_ 17 ,Mn_2Sn_ 17 ,[Ni_2Sn_ 17 ] 4- and [Mn_2Sn_ 17 ] 2- have been studied using the generalized gradient approximation based on density functional theory.
采用密度泛函理论(density functional theory,DFT)中的广义梯度近似(generalized gradient approximation,GGA)对Ni2Sn17,Mn2Sn17,[Ni2Sn17]4-和[Mn2Sn17]2-三种同分异构体的几何结构、电子结构和磁性进行了研究。
2.
The analytical results show that static coulomb function between electrification atoms has induced an aberrance of ion clusters ground state geometric structures and affected electric-optic characters of the clusters.
利用密度泛函理论(DFT)B3LYP泛函方法,在6-31G*水平上计算研究了Ga2As,Ga2As-和Ga2As+团簇的几何结构和电光特性,得到各团簇的基态和亚稳态结构,计算的团簇振动频率与实验结果吻合较好。
补充资料：几何
①〈书〉多少：价值～？ㄧ曾～时。②几何学的简称。
说明：补充资料仅用于学习参考，请勿用于其它任何用途。
参考词条