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The results of Austin Model 1 (AM1) geometry optimization calculations are presented to determine the neutral and charged geometry properties of oligopyrrole. 采用半经验Austin Model 1(AM1)方法;计算了齐分子吡咯聚合物(PPy)的中性态和带电态的几何结构性质.
After zero temperature geometry optimization, the equilibrate structure belongs to C2/M and P-3M1 symmetry depends on the high/low accuracy, respectively. 通过零温的几何优化得到了间隙掺杂体系的稳定结构，以对称结构中原子的位置与原结构中原子位置之间的距离作为寻找结构空间对称群的精度，则低精度条件下对称群归属单斜晶系C2/M，高精度下其对称群则属于三角晶系P-3M1。
Ab initio calculation with STO-3G basis sets and DFP geometry optimization method were used to study conformation stability of pentadienyl anion and its methyl substituted derivatives. 用STO-3G基组的从头计算和DFP梯度几何优化方法对戊二烯负离子(C_5H_7~-)及其甲基取代衍生物进行了骨架优化.
Geometry optimization and natural bond orbital analyses for Re2(edt)4 were carried out with B3LYP method. Molecular orbitals and excited states for Re2(edt)4 were calculated with single excitation configuration interactions (CIS) method. 用密度泛函理论中的B3LYP/CEP-4G方法对Re2（edt）4进行了结构优化和自然键轨道计算,并用单电子激发组态相互作用方法（CIS）计算了Re2（edt）4的分子轨道和激发态。
The geometry optimizations of reactant, transition state, intermediate and product are made at MP_2/SDD level. MP2/SDD 水平上优化了反应物、过渡态、中间体和产物的几何构型。
We present the results of the Austin Model 1 (AM1) geometry optimizations calculations aimed at determining the neutral and charged geometry properties of poly ( p phenylene). 采用半经验的AustinModel 1(AM 1)方法 ,计算了齐聚物poly(p phenylene) (PPP)的中性态和带电态的几何结构性质。
And geometry optimized structures of DHP(HMP) tautomers-ethanol clusters and the related transition states (TS) of the proton transfer process have been obtained at B3LYP/6-31G(d) level. 同时在B3LYP/6-31G(d)水平下获得了HMP(DHP)异构体-乙醇分子复合物以及相应质子迁移的过渡态构型优化结构。
We present the results of the Austin-Model 1 (AM1) geometry optimizations aimed at determining the charged geometry properties of -(PA) 4-(PPP) m-(PA) 4- triblock copolymers that have the well-barrier-well structure. 采用半经验的AustinModel 1(AM1)方法 ;计算了 (PA) 4 (PPP) m (PA) 4 共聚物的带电状态 ;该系列共聚物具有典型的阱垒阱结构特征 .
I feel that geometry is a difficult subject. 我认为几何是一门难学的课程。
The students are learning solid geometry. 这些学生正在学习立体几何学。
Effect of Low Temperature Fluid Viscosity on Geometry Optimization of Double Spiral Groove Mechanical Seals 低温介质粘度对端面双螺旋槽动密封槽数优化的影响
Electric Field Calculation and Geometry Optimization of Transformer Bushing End Shielding 变压器套管尾部电场计算及均压球的优化
Keywords BCN cluster;density functional theory;geometry optimization;infrared spectrum; 硼碳氮团簇;密度泛函理论;结构优化;红外光谱;
Keywords titanium-aluminium intermetallic compound;crystal structure;lattice parameter;geometry optimization;oxidation resistance; 钛铝金属间化合物;晶体结构;晶格参数;几何优化;抗氧化;
This latter geometry he called astral geometry. 这后一种几何他称为星空几何。
He is good at spherical geometry. 他对球面几何学很拿手。
An equation or inequality relating the variables in an optimization problem. 在优化问题中，一种表示若干变量相互关系的方程(式)或不等式。
Pythagorean proposition is a geometry term. 勾股定理是一个几何术语.
He comprehends geometry and algebra. 他了解几何和代数。
Riemannian Geometry and Geometric Analysis 3rd ed. 黎曼几何与几何分析第3版。