nbo

The NBO analysis revealed that the C-H BDEs of hydrocarbons were dependent on the hybridization of the parent compound , the hybridization of the radical , and the spin density of the radical . A good quantitative relationship among BDEs and the three parameters was found .

通过自然键轨道法分析发现，烃类化合物的碳氢键解离能与母体的碳氢键杂化轨道成分p%，自由基奇电子轨道杂化成分p%及自由基的自旋密度三个参数之间存在较好的定量关系。

Improvement of calculation method of nbo / t value for magmatic melts

岩浆熔体NBO/T值计算法的改进

Objective To study the application of normobaric oxygen ( NBO ) therapy in clinical medicine .

目的探讨常压氧疗法（又称舱外高流量吸氧）的临床应用价值，选择合理方案，提高治疗效果。

Preparation of NbO Powder for Capacitor by Carbon Reducing

碳还原法制备电解电容器用一氧化铌粉末

Localization Character of LFMO and NBO and Interaction Energy Analysis

LFMO和NBO的定域性和作用能解析

NBO ( node-block-object ) of the multimedia information management

多媒体信息管理的NBO（结点-块-对象）模型

Molecular Electronics The optimized configurations , population , molecular orbital , vibration frequencies and NBO were investigated .

详细分析了分子的几何结构、电子结构、分子轨道、振动光谱、NBO轨道。

The relationship between oxygen content of titanium suboxide , particle size , doped NbO and its electrical properties is studied .

通过实验对低价钛氧化物的氧含量、粉末粒度、掺杂NbO与其电性能之间的关系进行了研究。

The NBO population analysis indicated that the protonation ability was mainly affected by the changes of electron density on the selected atoms .

NBO电荷布居分析进一步表明气相中静电效应对质子化影响为主。

Direct Oxidation of Propane to Acrylic Acid over MoVTe ( Sb ) NbO Mixed Metal Oxide Catalysts

在复合金属氧化物催化剂上丙烷直接氧化制丙烯酸

Volatile components exert a larger effect on the melt structure , and must be taken account for the calculation of NBO / T value .

挥发分对熔体结构影响较大，计算NBO/T值时必须予以考虑。

According to the NBO analysis , hydration can passivate Cd while hydrolysis can activate Cd . 2 .

NBO分析表明水合反应能使Cd钝化，而水解反应则可以活化Cd。

Analysis of Molecular Distortion over the NBO and LFMO Basis Sets with the Automatic d_ ( SH ) Program

d（SH）扭曲程序的建立以及在两种基组（NBO，LFMO）下对扭曲分子的能量分解

The oxidized layer of niobium consists of interstitial solid solution of oxygen in niobium and golden precipitate NbO .

铌的受沾污层由氧在铌中的间隙固溶体及沉淀相NbO组成。

In addition , we introduced the natural bond orbital ( NBO ) methods , which is increasingly important in bonding analysis and can be used for DFT methods .

另外，我们介绍了自然键轨道（NBO）方法，这种方法在成键分析中显示越来越重要的作用，并能够结合用于DFT方法中。

The second step is the reduction of NbO_2 to NbO , which corresponds to the second impedance semicircle ;

第二步是NbO2得到电子还原为NbO，交流阻抗谱出现第二个响应半圆；

The results of the natural bond orbital ( NBO ) analyses also show that donor to acceptor interactions make mainly contribution to the stabilities of complexes .

NBO分析结果也说明在相互作用体系中，电子给体轨道与电子受体轨道之间的相互作用（即电荷转移相互作用）对于维持相互作用体系的稳定都起着非常重要的作用；

The atom charges , bond order and hybrids orbitals of the AMT isomers are discussed using the natural bond orbital ( NBO ) analysis .

进一步完成了对AMT异构体成键方式的自然键轨道（NBO）分析。

In addition , when NbSi_2 is oxidized under a low oxygen pressure , the oxidation products will contain Nb_2O_5 and NbO oxide .

在氧分压较低情况下，NbSi2氧化后同时生成Nb2O5及NbO氧化物。

According to the population and analysis the molecular structural stability is discussed . The bond shaping characteristics of N-NO 2 are analyzed by the NBO and BO methods .

由集居数分析讨论了分子结构的稳定性，用自然键轨道方法和键级判定法分析了N－NO2的成键特征。

The results are reliable using AIM and NBO analysis in estimating the bonding properties of a molecule , while the results by Mulliken population analysis may be trustless .

在分子成键性质的分析和判断中，AIM和NBO方法可以给出合理可靠的结果。采用Mulliken集居分析方法，可能会给出不可靠的结果。

In addition , NBO analysis shows that it is hyperconjugation rather than repulsive forces that plays a key role in the relative stabilities of isomers .

此外，通过NBO方法分析了分子的超共轭作用和立体排斥能对异构体稳定性的影响，结果表明超共轭作用是影响各异构体构型相对稳定性的主要因素。

We also analysis the distances between the correlation atoms and their NBO charges in order to study the reaction mechanism between 2 , 4-dichlorophenol ( o-chlorophenol ) and singlet oxygen .

其间还通过反应过程中所涉及到的各驻点，对它们中的相关原子间的距离以及相关原子的NBO电荷的分析来揭示单线态氧与2,4-二氯苯酚（邻氯苯酚）反应的机理。

Furthermore , the NBO calculation implies that relative stabilities of all 15 con - formers can be attributed to the steric and hyperconjugation effects .

而且，NBO的立体和超共轭分析表明立体交换排斥能和超共轭作用对这些分子的相对稳定性起了重要作用。

Additionally , in order to have a better estimation of the chiral recognition between ( R / S ) - MMA and PM - β - CD , the interaction between host and guest was further studied by NBO analysis .

另外，为了能更好地解释（R/S）-MMA在PM-β-CD柱上的手性识别机理，采用NBO分析方法对主客体之间的相互作用力进行了深入的探究。

The detailed analytical results of atomic charge , electronic distribution and orbital energy using natural bond orbital ( NBO ) theory can explain the reason that ations and cations have significant effects on the adsorption of C_2H_4 with metal halides .

阳离子影响络合吸附强弱的顺序是：Cu+Ag+.自然成键轨道（NBO）理论方法对原子电荷、轨道电子分布和轨道能量的分析结果很好地解释了阴离子和阳离子影响乙烯-金属盐络合性能的原因。

It has analyzed the stability of twelve complexes through configuration and interaction energy , natural bond orbital ( NBO ) analyzes charge transfer and change of dipole for these complexes . The atoms in molecules theory has been used to analyze the nature of the interaction .

通过几何构型及相互作用能分析了12种复合物的稳定性；自然键轨道理论分析了复合物的电荷转移和偶极距的变化；AIM进一步分析了相互作用的本质。

The result shows that they have linear equilibrium geometry . Using NBO ( Natural Bond Orbital ) and AIM method , we have calculated the charge distribution which confirmed the characteristic of charge transfer , and the Laplacian charge density given by AIM affirmed the chemical bond character .

采用自然键轨道方法和AIM方法做了电荷计算和Laplacian电子密度分析，结果表明，符合分子内部电荷转移的性质特征，并确定了价键的性质。

Electrons in supermolecular sys - tems transfer from NH3 or H2O to NTO . The strong hydrogen bonds contribute to the interaction energies dominantly . Natural bond orbital ( NBO ) analysis was performed to reveal the origin of the interaction .

超分子体系中电子均由NH3或H2O向NTO转移，相互作用能主要由强氢键所贡献，由自然键轨道分析揭示了相互作用的本质。

The Nb 5 + will occupy the lattice of W 5 + and make some ( WO 4 ) 2 - change to ( NbO 3 + V O ) - , which will result in the improvement of luminescence performance of PWO crystal .

提出掺铌钨酸铅晶体中Nb5+将占据W6+格位并使得晶体内部分（WO4）2-根团成为（NbO3+VO）-，由此可改善钨酸铅的发光性能。