查询词典 ab initio

The results denote that the diatomic molecule bond lengths and vibrational frequencies computed by using of an ab-initio method agree well with experimental spectroscopic data.

结果表明：用从头算法计算的双原子分子的键长和振动频率与实验光谱数据吻合较好。

The ground state of C2 molecule is studied using VB mehods. The potential energy curves of the C2 diatomic molecule were computed by using ab initio VB methods, VBSCF, BOVB, and VBCI. The computational results show that the VB-based PECs are parallel to that of Full CI calculation.

应用XMVB程序对C2分子的基态进行了理论研究，计算结果表明价键方法能够给出和FCI相平行的解离势能曲线；高级别的VB方法，VBCISD方法，能够得到和高等级分子轨道方法相符的解离能。

The fluorescence properties of complexes of europium with β-diketone and terbium with benzoic acid and its derivatives were analyzed and the synergic effect of the second ligand was illustrated from the energy matching of the minimum triplet state of ligands and the resonance energy level of rare earth ions.

提出了掺杂离子荧光增强效应的机理。 4。首次采用ab initio CIS方法，在劈裂价层基组3—21G水平上对各配体进行了量化计算，系统分析了前线分子轨道特征和激发态的能级，从配体最低激发三重态能级与稀土离子共振能级的能级匹配，分析了铕与β-二酮的配合物的荧光性能和铽与苯甲酸系列衍生物的配合物的荧光性能，解释了第二配体的协同效应。

The molecular electronic structures and dipole moments are calculated by use of density functional theory at ab initio level.

分子的电子结构和电偶极矩是基于密度泛函理论利用从头计算方法得到的。

We employ ab initio plane-wave pseudopotential density functional theory to calculate the coordinate,the equilibrium lattice parameters,bulk modulus,shear modulus and elastic constant,and those calculated results agree well with the other experimental data and the theoretical data which have been published.

本文采用平面波赝势密度泛函理论方法计算了PtN2的坐标、平衡态的晶格常数、体模量、剪切模量和弹性常数，计算结果与已有的实验值和理论值吻合较好。

Ab initio calculation UPS isoelcctronic molecule nitric oxide energy level ordering electron configuration

从头计算；紫外光电子能谱；等电子分子；一氧化氮；能级次序；电子组态

Using the density function theory and ab initio calculation, the reaction of ethynyl radical with oxygen was studied.

应用量子化学从头算和密度泛函理论对C2 H自由基和O2 的反应进行了研究。

Keywords ab initio calculation;density functional theory;reaction channel;ethynyl radical

从头算；密度泛函理论；反应通道； C2H自由基

Then Ab initio NEGF formalism is described in detail at the end of this chapter.

第二章给出了本论文所采用的理论方法。

Isocyanic acid ; Hydrogen abstraction reaction ; ab initio ; Formyl radical ; Rate constant

异氰酸；氢转移反应； abinitio ；甲酰基自由基；速率常数

In her eyes, because that is the doorway toher heart * the place where love resides.

女人的漂亮必須從她的眼睛中去看，因為那是她心靈的窗戶和愛居住的地方

I will send some postcards to you.

我会向你发送一些明信片。