等原子的

Especially to atomic structure, chemical bond theory and molecular structure, coordinate chemical compound ,etc.

重点对原子结构、化学键理论与分子结构、配位化合物等进行图片或动画素材的制作。

The largest corrected intermolecular interaction of the mixture is 24.51kJ/mol. Atomic net charges and nature bond orbit are analysed. The charge transfer between two molecules is great. The weak hydrogen bonds are formed in H…O and F…H.

原子静电荷和自然键轨道分析表明，高聚物粘结剂与硅烷偶联剂之间存在较强的电荷转移，分子间存在H…O和F…H等弱氢键作用。

By density functional theory B3LYP method with 6-31G basis set, the geometry and electronic structure of the natural inhibitor and derivatives of Adenylosuccinate synthetase were optimized and their thermodynamic stability was also analyzed. The relationship between their electronic structures and bioactivities were discussed based on the Mulliken bond order, atomic net charge distribution and molecular surface electrostatic potential.

利用密度泛函B3LYP方法选择6-31G基组对腺苷酸琥珀酸合成酶天然抑制剂及其衍生物的结构进行优化，并对其稳定性进行了分析，同时采用Mulliken键序、原子电荷分布、表观静电势等对AdSS抑制剂及其衍生物电子结构与其生物活性相关性进行了理论研究。

The ground state energies, atomic charges, bond lengths, bond angles, dipole moments, multipole moments, the molecular orbital compositions and orbital energies have been obtained.

采用RHF法对一卤代苯和卤甲基苯进行了计算，得到了它们的基态能量、原子电荷、键长、键角、偶极距、多极距、分子轨道组成和能级等。

You can plot data for a range of elements for properties like the density or the atomic mass.

你也可以使用一定范围内元素的密度、原子质量等元素性质来构建图表。

The method is called as simulated atomic transition algorithm, which uses the simulated mathematic model of atomic transition.

与非线性的蒙特卡洛和模拟退火算法等相比较，模拟原子跃迁反演法算法收敛速度快，搜索效率高。

The effects of crystalline structure, atomic radius difference, electronic structure and electro-negativity difference of eIements were discussed.

讨论了组元晶体结构、原子半径差、组元电子构型、电负性差等因素与低稳定性化合物之间的关系。

The microstructures of nanocrystallites are analyzed with atomic energy method, radius distribution function and common-neighbor analysis technique.

从原子能量、径向分布函数和局域晶序等角度对纳米晶体的结构进行分析。

The comparison of hydrolysis-polycondensation reaction and microstructure of ORMOSILs derived by TEOS, MTES, VTES, ETES confirms that the influence of organic group such as methyl, vinyl, ethyl and ethoxyl on the hydrolysis and polycondensation reaction rate depends on several factors including electron-donating capability, size and number of ethoxyl group which can participates polycondensation reaction.

确认甲基、乙烯基和乙基和乙氧基等改性基团对硅醇盐水解-缩聚反应速度的影响是取决于有机改性基团的电负性、尺寸和可水解的-OR基团数目等因素综合作用的结果，其水解速度依MTES＞TEOS＞VTES＞ETES的顺序递减。由于Si原子上可聚合的基团数目减少，导致MTES、VTES和ETES的聚合反应速度降低，而与水解速率失配。

Using the one-atom theory, the electronic structures of Pt-electrocatalyst with fcc structure was determined as follows:(5dn)6.48 (5dc)2.02 (6sc)1.48(6sf)0.02. Compared to the result obtained by the first-principle method such as FP-LMTO, CASTEP, their results are in good agreement with each other. Comparing the calculations of physical properties such as lattice constants, cohesive energy and bulk modulus by OA method and first-principle method, the result obtained by OA method is in excellent agreement with experimental value, but the result obtained by first-principle method is not accordable. The relationship between the electronic structures and catalytic performance was explained qualitatively by OA method and first principle method according to its electronic structures. Because the d-orbital vacancies increases and static density is high around Fermi energy band, Pt has good catalytic performance.

摘 要：依据纯金属单原子理论确定面心立方结构电催化剂Pt的电子结构为(5dn)6.48(5dc)2.02-(6sc)1.48(6sf)0.02，与采用第一原理的FP-LMTO和CASTEP等方法所计算的电子结构相比较，其结果非常相近；由OA理论和第一原理方法计算的晶格常数、结合能、体弹性模量等物理参数进行比较，OA理论计算的结果与实验值较符合，而第一原理方法计算的结果与实验值相差较大；在此基础上用OA理论和第一原理方法研究了Pt的电子结构与催化性能的关系，由于d带空穴增多和费米能级附近态密度较高，导致金属Pt的催化性能很好。

Lugalbanda was a god and shepherd king of Uruk where he was worshipped for over a thousand years.

Lugalbanda 是神和被崇拜了一千年多 Uruk古埃及喜克索王朝国王。

I am coming just now,' and went on perfuming himself with Hunut, then he came and sat.

我来只是现在，'歼灭战perfuming自己与胡努特，那麼，他来到和SAT 。