EHMO
英
美
网络 分子轨道法; 配合物中的取代基效应; 休克尔法; 分子轨道理论; 休克分子轨道方法
双语例句
- In the present work, disulfide linkage-containing model of N2-ase active-center and probable coordination modes are studied by a group decomposition EHMO computation program.
应用群分解BHMO程序，研究了含S2的固氮酶活性中心模型和N2的络合活化模式。 - Studies on vibration spectra and EHMO for conjugation and unconjugation unsaturated ester
共轭与非共轭不饱和酯的振动光谱及其EHMO研究 - The EHMO Method Substituted Molecular Fragments with Effective Hybrid Orbitals
用等效杂化轨道代替分子片的EHMO方法 - Bonding Study on the Extracted Complex of Palladium with EHMO of Quantum Chemistry
量子化学EHMO计算钯萃合物的成键 - EHMO Study of Nitrogenase Active-center Model
固氮酶活性中心模型的EHMO研究 - The other one is the empirical or semi-empirical methods. The EHMO method used in this paper is one of the semi-empirical.
另一类是建立在已有的实验结果或经验的基础上，称为经验的或半经验的（semi-empirical）方法，本文所采用的就是半经验的扩展Hückel分子轨道（EHMO）方法。 - On the basis of the tight-binding approach in the energy-band theory, the EHMO crystal orbit program to be used in a microcomputer was compiled in the FORTRAN language.
根据能带理论中紧束缚近似方法，用FORTRAN语言编制了适于微机使用的EHMO晶体轨道程序。 - Improvement for EHMO Method
对EHMO方法的改进 - Four adsorption geometries and their electronic structures of imidazole on Ag ( 1, 1, 1) surface have been calculated by EHMO tight binding method. The Ag surface was represented by a monolayer slab.
本文用EHMO紧束缚方法计算了咪唑在银（1,1,1）面上吸附的四种构型和吸附态的电子结构，得到咪唑在银表面上的优化构型为直立桥位吸附。 - The EHMO group decomposition calculation program.
本文论述根据对称性约化与群重叠方法编写的群分解EHMO计算程序的原理。 - The energy band structure of 1-d phthalocyanines MPc and MPcL is studied by means of the tight-binding EHMO method in this paper.
本文用EHMO紧束缚带方法研究了一维酞菁配合物MPc和MPcL的能带结构。 - The electronic structures and chemical bonds of uranyl coorperation compounds are studied by using the group decomposition EHMO program in this paper.
本文采用群分解EHMO计算程序研究了铀酰配合物的电子结构与化学键。 - The sensing mechanism of tin oxide SnO_2 were studied with method of bond parameter function, EHMO and ab initio.
本文应用键参数函数方法、EHMO方法与从头计算方法研究SnO2的传感作用。 - EHMO studies of dissociative chemisorption of oxygen on cu ( 100) surface
氧在铜（100）面上离解吸附的EHMO研究 - EHMO self-consistent calculations of carbon-carbon bond lengths
EHMO的碳&碳键长自洽计算 - In this paper the optimum geometric pattern, bonding energy, net charge distribution of thiophene adsorbed on Mo ( 100) and W ( 100) are determined in EHMO method.
本文用EHMO法确定了Mo（100）和W（100）面吸附噻吩的最优几何构型，结合能，净电荷分布等。 - Localization of Molecular Orbital in EHMO Method
EHMO方法的分子轨道定域化 - Study on an increase in current density of air ( oxygen) electrode by ag-al_2o_3 catalyst with EHMO method
Ag－Al2O3催化剂提高空气（氧）电极性能的量子化学研究 - A EHMO study of oxygen adsorption on silver surface
氧在银表面吸附的EHMO研究 - Some examples were given for CNDO/ 2 and EHMO calculation.
文中给出了用于CNDO/2和EHMO法的一些算例。 - Study of the Structural Model for B_2O_3 Glass by the EHMO Method in Quantum Chemistry
以量子化学EHMO法对B2O3玻璃结构模型的研究 - An EHMO study on the epoxidation of Ethylene Catalyzed by silver
银催化选择氧化乙烯的EHMO研究 - In the previous paper, the energy, the charge distribution and the charge transfer of the electron donor-acceptor complex C_6H_6 · C_2 ( CN)_4 were already calculated and discussed by the EHMO method.
前文曾用EHMO方法对电子施受复合物C6H6·C2（CN）4体系的能量及电荷分布和电荷转移进行了计算和讨论。 - Calculation of Electronic Structures of Er Point Defects and Er O Complex Defects in Crystal Silicon with EHMO
单晶硅中铒点缺陷及Er-O复合缺陷电子结构的EHMO计算 - The chemisorption of Al on the GaAs ( ll0) surface is studied by using the charge self-consistent EHMO method.
用电荷自洽的EHMO方法研究了Al在GaAs（110）面上的吸附问题。 - The geometries, bonding energies, activation energies and bonding properties of cyclopropane adsorption on Ru ( 001) surfaces are calculated by use of EHMO and tight-binding solid program.
用EHMO和紧束缚固体能带程序计算了Ru（001）面吸附环丙烷的几何构型、键连能、吸附反应的活化能和吸附体系的成键本质。 - When the molecular fragments to be substituted and the effective hybrid orbitals are pertinently selected, the results of this kind of EHMO calculation would in fact provide the same useful information as that provided by the EHMO calculation of the complete molecule.
只要适当选择被取代的分子片和等效杂化轨道，计算结果和完整分子的计算结果实际上提供同样多的有用信息。