CNDO
英
美
abbr. 全略微分重叠法(complete neglect of differential overlap)
双语例句
- A series of chalcone derivatives, were synthesized and a systematic measurement was carried out on their second harmonic generation ( SHG) and the cutoff wavelengths. Their secondorder nonlinear optical polarizabilities β were also calculated by CNDO/ SCI method.
合成了一系列的查耳酮衍生物，系统地测量了其SHG（二次谐波产生）效率和截止吸收波长，并用CNDO/SCI方法计算了它们的二阶非线性光学系数β值。 - The PMO calculations is an approximate method. But the calculation of benzene methylation by CNDO/ 2 method for π-complex and σ-complex is more exact and new approach to study reaction mechanism.
PMO计算是一种粗略的方法，而CNDO/2计算苯甲基化π合物和σ络合物都是一种新的研究反应机理方法。 - The electron density of various atoms. in the molecules is computed by CNDO/ 2 method of semiempirical MO theory of quantum chemistry. The mechanism of corrosion inhibition of these molecules is discussed in the paper.
用量子化学的半经验分子轨道理论CNDO/2方法对这些分子中各原子的电子密度进行了计算，讨论了该类分子的缓蚀机理，表明这类分子是性能优良的缓蚀剂。 - A programme for the calculation of molecular electrostatic potentials by means of the cndo/ 2 method
用CNDO/2法计算分子静电势程序设计 - Study on hydrolysis and alcoholysis of model reactive dyes by using CNDO/ 2 method
用CNDO/2分子轨道法研究模拟活性染料的水解、醇解反应 - Calculation of electronic states in ionic crystals using semi-empirical cndo/ Indo method
用半经验CNDO/INDO方法计算离子晶体中的电子态 - The surface electron structures on the surfaces of galena and pyrite, net charge density of atom and energy of frontier molecular orbital were obtained using CNDO/ 2 calculation.
本文通过半经验分子轨道法（CNDO／2）计算，得到了方铅矿和黄铁矿表面的电子结构、原子净电荷密度和前线分子轨道能量。 - CNDO/ 2 Calculation and Spectral Studies on 2-Substituted Pyridines
2-取代吡啶衍生物的CNDO/2计算和分子光谱研究 - The second order nonlinear-optical coefficients of a series of substituted polyenes have been calculated by the semi-empirical CNDO/ S-CI method.
本文采用引入外场微扰的CNDO/S-CI方法，计算了一系列取代共轭多烯分子的二阶非线性光学系数β（vec），探讨了取代基及共轭链长与分子微观非线性光学效应的关系和规律。 - CNDO/ 2 quantum chemistry calculation method was used to explain the results of acid dissociation constant measurements.
运用CNDO/2量化计算方法对离解常数的测定结果进行了讨论。 - In this paper, CNDO/ 2 and supermolecule approach were used to study the relationship between electronic structures and the substituted group effect for substituted acetic acids in aqueous solution.
本文应用量子化学理论、超分子方法和CNDO／2计算方法，结合回归分析研究水溶液中取代乙酸的取代基效应与分子的电子结构的关系。并分析在水溶液中取代基效应被削弱的原因。 - In order to investigate further its ice-nucleating mechanism, molecular electronic structure has been computed by use of quantum chemistry method of CNDO/ 2.
为了进一步探讨其成冰机理，我们还采用了CNDO/2方案对该分子的电子结构进行了量子化学计算。 - Theoretical study on cp_2tialh_4 and cp_2tibh_4 electronic structures by CNDO method
Cp2TiAlH4和Cp2TiBH4电子结构的CNDO研究 - In this paper a simple and feasible method of CNDO/ 2 parametrization for heavy elements is reported.
本文提出一种确定重元素合理的CNDO/2参量的简易可行方法。 - Net charge on each atom and wiberg population have been calculated by CNDO/ 2 method. In addition, the relationship between the molecular structure and the reactive sites has been discussed.
此外，利用晶体结构分析所得分子中各原子的坐标，以半经验分子轨道法CNDO/2程序计算了分子总能量、净电荷分布以及Wiberg键级等，并以此讨论了分子的反应活性中心。 - CNDO/ 2-PMO Study on Reaction of Phenol and Octene
辛烯与苯酚烷基化反应的CNDO/2-PMO的研究 - A Theoretical Study of the XPS Shake-up Satellites of Benzene: The Symmetry-adapted and Non-symmetry CNDO/ S-Cl Calculations
苯的XPSShake-up谱的理论研究&对称和非对称的CNDO/S-CI计算 - The energy levels, total energies and ionization energies of tetrahedrane and tetramethyl& tetrahedrane have been calculated by the CNDO/ 2 method in this paper.
本文用半经验的CNDO/2分子轨道法，计算了C4H4和C4（CH3）4的电子能级、电子总能量、电荷分布和电离能。 - Study on the CNDO/ 2 Geometry Optimization
CNDO/2几何优化的研究 - Molecular diagrams of nitrourea and its intermediates calculated using cndo/ 2 and some of its applications in organic reactions
CNDO/2法计算硝基脲和中间体的分子图及其在有机反应中的应用 - 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。 - In this paper, the electronic structures of organic phosphate pesticide molecules have been calculated with CNDO/ 2 method.
本文用CNDO/2法计算了有机磷酸酯农药系列分子的电子结构。 - The effect of tautomeric isomeride on magnetic interaction was discussed by molecular mechanics and CNDO/ 2 methods.
本文兼用分子力学和量子化学计算讨论了互变异构体对磁交换作用的影响。 - CNDO/ 2 calculation is performed to ascertain the location of two inner protons in phthalocyanine.
用CNDO/2对酞花菁作了量子化学计算以确定环内两个氢原子的位置。 - In this paper, effects of various dopants on charge density wave in polyacetylene were studied by means of CNDO/ 2 quantum chemical calculation.
用CNDO/2方法研究了各种掺杂剂对聚乙炔中电荷密度波的影响。 - The electronic levels and the lowest excitation energy of triplet state of the organic conjugated molecules, as well as the half-wave potential of some sensitizing dye molecules were evaluated using PPP and CNDO/ 2 methods.
应用CNDO/2方法和PPP方法计算了有机共轭分子的电子能级、最低三重态激发能及增感染料分子的半波电位。 - A cndo/ 2 study on the stability of silicon-carbon double bond
硅碳双键稳定性的CNDO/2法研究 - Methods: By using the quantum chemical CNDO/ 2 method and the molecular mechanics method, the QSAR and active sites of indirubin derivatives were discussed.
方法：采用CNDO/2分子轨道法计算靛玉红类衍生物分子的电子结构，应用分子力学方法计算分子的构象，并结合相关分析和逐步回归分析方法探讨其构效关系。 - The electronic charge distribution in the molecule was also calculated by using CNDO/ 2 method.
我们还用CNDO/2方法计算了该化合物分子中电荷的分布。