1) NBO
自然键轨道理论
1.
Theory Calculation of 2,7'-(Ethylene)-bis-8-hydroxyquinoline and Its Metal-organic Compounds by Means of DFT and NBO;
2,7′-(乙烯基)-二-8-羟基喹啉及其金属有机配合物的密度泛函和自然键轨道理论计算
2.
At the same time,dihydrogen bond in 5,7′-iminomethylq2 and M(5,7′-iminomethylq2)2 were studied with NBO and AIM analysis.
同时,利用自然键轨道理论(NBO)和电子密度拓扑分析(AIM)方法对分子内氢键进行了分析。
2) NBO theory
自然键轨道理论
3) NBO
自然键轨道
1.
Charge distribution and bonding characters are analyzed with Natural Bond Orbital(NBO)Theory.
运用密度泛函PBE0方法研究了双核金属茂合物Zn2(η5-E5)2(E=N,P,As,Sb)的电子结构,运用自然键轨道(NBO)方法对该体系的电荷分布及成键特征进行了分析。
2.
Based on B3LYP method of DFT, the geometry of pyridone azo compounds was optimized at the level of 6-311G* basis, and analyzed by NBO (nature bond orbital) method.
利用密度泛函的B3LYP方法,在6鄄311G基组水平对吡啶酮系偶氮类化合物进行构型优化,并进行了自然键轨道(NBO)分析,然后用TDDFT方法和ZINDO/S方法分别计算了它们的可见吸收光谱,结果均与实验值十分吻合。
3.
The geometries, natural bond orbital (NBO), electron structures, vibrational spectra, binding energies, nucleus independent chemical shifts (NICS) and energy secondary differences of ring and cage structures were discussed at the same level.
讨论了环状与笼状稳定团簇的几何构型、自然键轨道 (NBO)、振动频率、结合能、核独立化学位移 (NICS)和能量二次差分 ,得到了 (BN) n(n =1～ 16)团簇结构的稳定性信息 。
4) Natural bond orbital
自然键轨道
1.
The structure of 4-(4-chlorophenyl)-6-methyl-5-methoxycaronyl-3,4-dihydropyrimidin-2(1H)-one was fully optimized at B3LYP/6-31G*,HF/6-31G* and MP2/6-31G* levels,and the charge distribution,frontier molecular orbital,bond formations and natural bond orbital(NBO) were also discussed.
在6-31G*基组水平上,用B3LYP、HF和MP2三种方法对4-(4-氯苯基)-6-甲基-5-甲氧羰基-3,4-二氢嘧啶-2-酮进行了几何全优化,并对其电荷分布、前线分子轨道、成键情况以及自然键轨道(NBO)进行了分析。
2.
The geometries of Cu4(CH2SiMe3)4 and Cu4(CH2XMe2)4(X=P,As) have been calculated by using density function method B3LYP with LanL2DZ and 631G* basis set as well as IR vibrational frequencies and natural bond orbital analyses for their optimized geometries by B3LYP method with LanL2DZ basis set.
采用密度泛函B3LYP方法,用LanL2DZ和6 31G*基组分别优化了平面型四核铜簇合物Cu4(CH2SiMe3)4和Cu4(CH2XMe2)4(X=P,As)的几何构型,并对B3LYP/LanL2DZ方法优化的结构进行了红外振动频率计算和自然键轨道分析。
3.
Geometry optimization and natural bond orbital analyses for Re2(edt)4 were carried out with B3LYP 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。
5) Natural bond orbitals
自然键轨道
1.
Based on the comparison of the infrared spectrum of aniline resulted from the calculation with Sadtler standard spectrum,the amino structure was discussed with the method of natural bond orbitals and the infrared spectrum was assigned.
将计算所得的苯胺红外光谱与其Sadtler标准谱进行了比较,用自然键轨道(NBO)方法讨论了氨基的结构,并对红外光谱进行了归属,确定了氨基在苯环上的结构。
6) Natural bond orbital(NBO)
自然键轨道
1.
Natural bond orbital(NBO) analys.
通过自然键轨道(NBO)分析,研究了单体和复合物中的原子电荷和电荷转移对分子间相互作用的影响。
2.
The molecular geometry,electronic structures,natural bond orbital(NBO),IR spectra and thermodynamic properties of purine have been obtained by using density function theory(DFT) method at the B3LYP/6-311G** level.
用密度泛函理论(DFT)B3LYP方法,在6-311G**基组水平下,计算嘌呤的分子全优化几何构型、电子结构、自然键轨道(NBO)、IR光谱和热力学等性质。
3.
Natural bond orbital(NBO) analysis was performed to analyze atomic charge distribution and charges transfer in ~ cation and ionic liquids.
应用自然键轨道(NBO)理论分析了吡啶阳离子及离子对中的原子电荷分布和电荷转移情况,结果表明两种离子对中阴阳离子间存在静电相互作用和氢键作用。
补充资料：成键轨道(bondingorbital)
【成键轨道】(bondingorbital)指原子轨道的*波函数同相时线性组合得到的分子轨道。当它们的波函数异相时则线性组合为“反键轨道”。成键时，两核之间的电荷密度是密集的，故键合增强。反键时，两核之间的电荷密度相应降低，带正电的核因无屏蔽而相斥，故键盘合减弱。成键盘轨道的能量低于组成它的原子轨道中能量最低的轨道，而反键轨道的能量则高于其中能量最高的原子轨道。故前者稳定，后者不稳业。
说明：补充资料仅用于学习参考，请勿用于其它任何用途。
参考词条