从头计算法,ab initio英语短句,例句大全

从头计算法,ab initio
1)ab initio从头计算法
1.The potential energy surface of the reaction of F atom with·CH2OH is studied by ab initio MO method.用量子化学从头计算法对氟原子与羟亚甲基CH_2OH在势能面上的反应进行了研究。

英文短句/例句

1.The ab Initio Calculation Method to Study Electrostatic Potentials of the Reactive Intermediate从头计算法研究反应中间体的静电势(英文)
2.Comparison of charge distribution of polyethylene by Qeq and ab.initio methodsQeq方法和从头计算法对比研究聚乙烯链的电荷分布问题
3.The Study of the Reaction Mechanism of Bromination of Aqueous Acetone Solution(Ⅰ)--ab initio Calculation for the Reactive Intermediate of the Reaction丙酮溴化反应机理的研究(Ⅰ) 从头计算法研究反应中间体
4.Allen and co-worker did ab initio calculation to test the adequacy of SCF MO calculations for predicting molecular equilibrium geometries.爱伦及其同事应用从头计算法来考查SCF MO计算对于预示分子平衡几何形的适宜性。
5.Reaction Mechanism of Bromation of Aqueous Acetone Solution(Ⅱ) ab initio Calculation for Rotational Barrier of Reactive Intermediate丙酮溴化反应机理的研究(Ⅱ) 从头计算法研究反应中间体的旋转势垒
6.Abstract: The method for calculating the optimum detectability ofultrasonic focussing probe is discussed theoretically.文摘:从理论上推导了聚焦探头对缺陷最佳检测能力的计算方法。
7.Ab initio Molecular Dynamics Simulations of High-Density Hydrogen高密度氢的从头计算分子动力学模拟
8.Ab Initio Calculations of Elastic Constants and Phase Transition of BeTe and BeSe;BeTe和BeSe弹性常数和相变的从头计算
9.Ab Initio Calculations of Elastic Constants and Phase Transition of ZnSe 和 ZnS;ZnSe和ZnS弹性常数和相变的从头计算
10.Ab initio Calculation on Propadiene Molecule;丙二烯分子结构的量子化学从头计算
11.Spin-Orbit Ab Initio Calculation of Photodissociation of Methyl IodideCH_3I分子的光解离的自旋—轨道从头计算
12.Structure and Ab initio Calculation on AlI and AlI_2 MoleculeAlI,AlI_2分子的结构与从头计算
13.the Calculation for Transverse Impact Problems with Elastic Impactor弹性冲击头横向冲击问题的计算方法
14.Junction Treatment in Computation of Short Backfire Antenna by Moment Method短背射天线矩量法计算中的结头处理
15.Real-time Pedestrians Counting Algorithm Using Single Camera使用单目摄像头的实时行人计数算法
16.Method of Calculating Three Cone Bit Diameter by Using Excel用Excel实现三牙轮钻头直径计算的方法
17.A hybrid algorithm for computing cannonball dispersion evenness求解弹头散布均匀度的分布估计算法
18.The asymmetric reduction mechanism of p-methylcyclohexanone by sodium borohydride was investigated with ab initio calculations.用从头计算方法对硼氢化钠不对称还原对甲基环己酮的机理进行了研究。

相关短句/例句

ab initio calculation从头计算法
1.The hydrogen bond structure is calculated by optimizing the 20 crude amino acids positive ions, negative ions and dipole ions with ab initio calculation.用从头计算法优化了 2 0种天然氨基酸正、负、偶极离子。
2.The pressure induced structural phase transition of GeO2 glass was studied by moleculardynamics (MD) simulation based on the pair potential obtained from the ab initio calculation.用定压分子动力学模拟方法研究了GeO2玻璃的压力诱导结构相变以及在张力下的行为，所用势能基于量子化学从头计算法。
3)ab initio method从头计算法
1.In this paper, the harmonic binding energies of Au nanoparticle quantum dots are computed using ab initio method.利用从头计算法计算了一定粒径下Au纳米量子点的谐振子束缚能的大小。
4)ab initio从头计算方法
1.H 2O hydrogen-bonded cluster have been studied using ab initio calculations.对H2 O ,NH3单分子以及反式线性NH3…H2 O双分子团簇应用HF ,DFT ,MP2 ,CCD ,QCISD等从头计算方法在不同的基组水平上进行几何结构优化和氨 -水分子间相互作用能计算。
2.The relativistic Pseudopotential ab initio and the bonding energy criterion were used on MCO and MCONa + Complexes (M=Ru,Pd).使用相对论赝势从头计算方法和成键能判据研究了模型化合物ＭＣＯ和ＭＣＯＮａ＋（Ｍ＝Ｒｕ，Ｐｄ）的电子结构，讨论了其中的化学键及Ｎａ＋的助催化作用。
3.By using the ab initio method within general gradient approximation(GGA),the electronic band structure and the partial density of states of CaTiO 3 are studied .本文采用从头计算方法并利用GGA近似,研究了CaTiO3的铁电相变的起源。
5)ab initio calculation从头计算方法
1.The article elaborates the method of adding pseudo - potential to ab initio calculation to solve problems in multi - electron system.文章介绍了在从头计算方法中加入赝势来求解多电子体系问题的方法。
6)ab initio method从头计算方法
1.Platinum-doped gold cluster anions,AunPt-(n=1-5),were investigated using ab initio method based on density-functional theory(B3LYP)with relativistic effective core potentials(RECP)and LANL2DZ basis set.在相对论有效势(RECP)近似下,用基于密度泛函理论(B3LYP)的从头计算方法和LANL2DZ基组,系统研究了阴离子团簇AunPt-(n=1-5)可能的几何构型和电子态,确定了低能量异构体。
2.Relationship of the methods of calculating atomic boundary radii semiempirical method and ab initio method, is discussed .根据计算原子边界半径的理论方法(半经验方法,从头计算方法),对半经验方法与从头计算方法的关系进行了探讨,发现二者具有较好的一致性,这验证了半经验方法中所采用的假设的合理性,由其计算得到的原子边界半径代表着原子的有效半径,且与其它方法所得到的原子半径有着较好的关联。
3.In this article, wo have studied the actional mode of adenine with one to six H_2O molecules by ab initio method, several static properties of adenine-H_2O complex have been computed, including the optimized structures, the binding energy , dipole moment, frequency, nature bond orbital, stability and .本文首先利用从头计算方法对腺嘌呤与1～6个水分子的作用模式进行了研究,我们计算了腺嘌呤—水复合物的各种性质,如:优化的几何构型、结合能、偶极矩、频率、自然键轨道、稳定性以及氢键的协同效应等。