该词条未找到_海词词典

您要查找的是不是：

The adsorbate geometries are understood in the light of the frontier orbital theory. 构型可以根据前线轨道理论得到理解。
Characteristics of adsorption for aniline,phenol and benzoic acid were reported at different temperature onto the three adsorption resins of Amberlite XAD-4,AM-1 and JX101,and interpreted with frontier orbital theory. 通过3种吸附树脂AmberliteXAD-4、AM-1和JX101对芳香化合物苯胺、苯酚和苯甲酸在不同温度下的吸附特征,利用前线轨道理论进行了合理解释。
The frontier orbital theory was used to explain the soft hard acid base principles,and the soft hard acid base principles were used to explain the stabilities of supramolecular chemical compounds. 运用前线轨道理论解释了软硬酸碱原理,并利用软硬酸碱原理解释了超分子化合物的稳定性,及电子原子种类对离子选择性的影响。
The application of the frontier orbital theory to the chemistry 前线轨道理论在化学中的应用
Keywords polyamine;cryptate compound;mixed complex;Crystal structure;Quantum chemistry calculation;frontier orbital theory;antimicrobial activity; 多胺;穴合物;混配物;晶体结构;量化计算;前沿分子轨道;抑菌性能;
frontier orbital theory 前线轨道理论
On the ground of teaching and study,this paper investigates the activated law of diene Synthesis reaction On the basis of frontier molecular orbital theory and stereochemistry some theoretical analyse ares given. 本文以教学研究为基础,研究、探讨双烯合成反应活性规律,并在前线分子轨道理论和立体化学基础上予以理论分析。
Optimized structure , atomic net charge , adsorption energy and frontier orbital energy of C 3H 6/ C 3H 8 and AgCl / CuCl are calculated by ZINDO/1 and ab initio/STO-6G*. 用ZINDO/ 1和abinitio/STO -6G 方法 ,对C3H6 、C3H8与AgCl、CuCl间的吸附态优化构型、原子净电荷、吸附能、前沿轨道能量作了计算。
The first hyperpolarizability and molecular frontier orbit properties of barbituric acid derivatives are studied at HF/6-31G level by coupled perturbed Hartree-Fock (CPHF) method. 摘要采用耦合微扰(CPHF)方法在HF/6-31G水平上对巴比妥酸衍生物的第一超极化率和分子前线轨道性质进行了计算。
Molecular Orbital Theory and Pericyclic Reactions: Modern concepts of bonding and aromaticity. 分子轨道理论和周环反应：关于化学键和芳香性的现代概念。
This paper analyzes shell electron pair repulsion theory, valence-bond theory and molecular orbital theory on molecular structure of noble gas compounds. 对稀有气体化合物的分子结构分别用“价层电子对互斥理论”、价键理论”和“分子轨道理论”进行了分析处理。
Molecular Orbital Theory and Crystal Field Theory demonstrated the possibility of the complextion reaction between L-Cys and hemoglobin. 运用分子轨道杂化理论和配合物晶体场理论论证了半胱氨酸和血红蛋白之间发生配位反应的可能性。
He pioneered the orbital theory of the atom through his discovery of Rutherford scattering off the nucleus with his gold foil experiment. 他通过卢瑟福金箔实验分离出核子，首创了原子轨函数说。
The article deals with the oil and rock mineral property according to the molecular orbit theory and the energy band theory of the solid material. 该文依据分子轨道理论和固体物质的能带理论,对石油及岩石矿物的荧光性成因进行了论述。
The isonerism's construction of disulfur difluoride have been caculated by PM3 method, the formation and property have been investigated by hybridized orbital theory. 用PM3方法计算了二氟化二硫异构体的几何构型，用杂化轨道理论讨论了二氟化二硫异构体的化学键形成和性能。
By using the closed orbit theory, the photodetachment cross section of H- near a metal surface is derived and calculated. 利用闭合轨道理论，我们推导和计算了H-在金属面附近的光剥离截面。
Their ionization energies, electron affinities, charge densities, frontier orbitals have also been computed.And their coordination has been discussed. 计算了分子的电离能、电子亲合能、电荷密度和前线轨道，并研究了该分子的配位性能。
Mulliken analysis, the molecule orbital theory, and the relations among the DOS, the band structure and molecule orbital were widely used in the dissertation. 密立根布居分析、分子轨道理论、周期性结构中态密度与能带结构，以及分子轨道的关系在文中被广泛应用。
He was known as the "father" of nuclear physics, pioneered the orbital theory of the atom, notably in his discovery of rutherford scattering off the nucleus with the gold foil experiment. 他被称为“核物理学之父”，是原子轨函数说的先驱，最著名的成就是利用金箔试验分离出了核子。
The reaction mechanisms of displacement reaction and epoxidation reaction during the synthesis of 5-oxatricyclo[7.4.1.03,7]tetradeca-1,3(7),8,10,12-pentaene have been studied by using ab initio molecular orbital theory and density functional theory(DFT). 用从头计算方法和密度泛函理论(DFT)研究了5-氧杂三环[7.;4