Polyacence, polypyridinopyridine and paracyanogen molecules have been studied by using quantum chemistry MNDO, 1D tight-binding CNDO/2-CO methods.
采用MNDO、一维紧束缚CNDO/2 CO方法研究聚并苯、聚并吡啶及多聚氰的分子结构，揭示结构稳定性和电荷分布的变化规律。
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的影响。
Electronic parameters of amid and ester in some compounds modelling substrates of proteolytic enzymes, and electronic properties of corresponding tetrahedral compounds, which are intermediates of the hydrolytic reaction, are calculated by the CNDO/2 method. The nature of substituents and the formation of the hydrogen bond by the carbonyl oxygen atom are shown to have no sufficient influence on the charge and bond orders of the amide group. The dramatic dependence of the amide electronic state from the distort degree of its planar structure is found.
用CNDO/2计算了模拟蛋白水解酶的不同底物中，酰胺健和酯键的电子参数及水解反应的中间四面体产物的电子特性，表明取代基的特性和羰基形成的氢键不影响统胺基的电荷和键序，讨论了既胺的电子状态与它的平面结构的曲变程度密切相关。
The molecular orbitals of Nitrourea and its conjugate base etc｜were calculated in terms of the CNDO/2 method. The mechanisms of dearrangement of nitrourea in water or in formaldehyde were illustrated by the molecular chart.
本文采用量子化学CNDO/2方法计算了硝基脲及其共轭碱等中间体的分子图，由此阐明了硝基脲在水中的降解经由1，5-σ氢迁移机理和在甲醛中的降解机理。
The experimental trendof the 〓Mo chemical shifts in the Cu-Mo-S clusters is obtained withthe standard parameters:〓=(-2.956〓- 743.8)ppm, where the〓 is the total chemical shielding constant calculated.
利用标准的CNDO／INDO参数，计算得Cu-Mo-S簇合物中〓Mo的化学位移的变化趋势与实验结果一致。计算值和理论值的线性相关为：〓=(-2.956 〓-743.8)ppm，这里〓是计算得的总化学屏蔽系数。
Method. Their structure parameters were obtained by means of HMO and CNDO/2 methods. It is found that the less the net charge and p charge of N atom has, the more the inhibition efficiency is. As the net charge sum of six atoms in pyridine ring increases, the efficiency increases. It is possible that the mols. of the inhibitors were adsorbed on the surface of Fe electrode in horizontal state.
并用HMO和CNDO/2方法计算了这些化合物的量子化学参数，发现异喹啉及其衍生物分子中氮原子电荷和π净电荷越小，缓蚀性能越好；随着这些化合物异喹啉环中吡啶环上原子电荷之和的增大，缓蚀性能提高；吡啶环亲核前沿电荷与缓蚀效率有很好的线性关系，提出了这类缓蚀剂分子可能呈平卧方式吸附于金属电极表面，从而起缓蚀作用，预测了五个新分子的缓蚀性能。
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, 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。
Discuss the Area Selection of Diels-Alder According to the Results of CNDO/2
用CNDO／2的结果讨论Diels&Alder反应的区域选择性
The adsorption characteristics of 1.4-butynediol at dropping mercury electrode (DME) were studied by electrocapillary curves, differential capacity curves and semiempirical SCFMO method (CNDO/2). The atomic charge distribution in the molecule supports its horizontal orientation at the electrode.
用半经验的自洽场分子轨道法（CNDO/2）与电毛细曲线、微分电容曲线研究了1.4丁炔二醇在汞电极上的吸附特性。
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。
Study on the CNDO/2 Geometry Optimization
CNDO/2几何优化的研究
Improvements of the Algorithm of CNDO/2 Geometry Optimization
CNDO/2几何优化算法的改进
All of the molecular orbital indexes of the antitumor active ingredient, indirubin and its derivatives of Qingdai (Indigo Naturalis), a traditional Chinese drug were calculated with the CNDO molecular orbital method.
用CNDO分子轨道法计算了中药青黛的抗肿瘤有效成分靛玉红及其衍生物的全部分子轨道指数。
The electric structures of double-chain of hydroxy polyacene were studied by quantum chemistry crystal orbital CNDO/2 method, and considered the hydrogen-binding interaction of hydroxy-polyacene.
采用量子化学晶体轨道CNDO／2方法，在考虑了羟基代聚并苯氢键作用的基础上对其双链模型的电子结构进行系列的计算和讨论。
A high accurate equation for the theoretical prediction of ￣(13) C-NMR Chemical Shift of 10 benzenoid parent polycyclic aromatic hydrocarbons (PAH) has been put forward in this paper. It is calculated by CNDO method.
本文利用CNDO方法对十个多环芳烃化合物的~（13）C－NMR的化学位移进行了理论上的计算，并提出了一个联系分子电荷密度、键级和键长等多数的半经验公式。
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。
Proton mobility in nh_4y zeolite-i & the heat of adsorption of nh_3 on HY zeolite and proton mobility in nh_4y obtained by the cndo/2 method
NH4Y沸石分子筛上质子的运动（Ⅰ）&用CNDO/2法计算氨在HY沸石上的吸附热及质子在NH4Y内的迁移
Abstract The structure parameters and corrosion inhibition of isoquinolines were determined by HMO, CNDO and electrochemical methods.
用电化学方法测定了异喹啉及其衍生物的缓蚀效率，用HMO、CNDO法作量子化学计算表明：随着N原子负净电荷的减少，缓蚀效率提高；
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。