1) molecular orbital-valence bond (MOVB)
分子轨道-价键理论
2) Molecular orbital valence bond principle
分子轨道价键理论
3) molecular orbital theory
分子轨道理论
1.
The molecular orbital theory was utilized to investigate the crystal cluster model of NO adsorbed on TiO 2 and the change of band gap in the adsorption process.
采用程序升温热脱附 (TPD)实验方法测定了NO在TiO2 表面吸附后的脱附谱 ,利用分子轨道理论研究了TiO2吸附NO的原子簇模型及吸附前后的原子簇能级变化 。
2.
The clusters of the NO adsorption on the TiO2(110) were calculated with the molecular orbital theory of MOPAC and Gaussian, and the charge distribution and energy level of the TiO2(110) clusters were investigated.
利用MOPAC和GAUSSIAN分子轨道理论计算了在TiO2(110)表面上吸附NO分子的原子簇模型,电荷分布以及原子簇的能级,推断了NO在TiO2(110)表面吸附的稳定性。
3.
The relation between resonance theory and molecular orbital theory was illustrated by concrete examples.
通过实例说明了共振论与分子轨道理论的关系。
4) molecular orbit theory
分子轨道理论
1.
Using the self experience molecular orbit theory(complete neglect differential overlap)(CNDO/2), this paper calculates the bond length of Silicon Hydrogen in the Silane molecular system, works out a theory formula about the relationship between the extending vibration frequency and bond length of Silicon Hydrogen in Silane molecular system.
论文利用半经验分子轨道理论方法—全略微分重叠（ＣＮＤＯ／２）计算了硅烷类分子体系中的硅氢键长，拟合出硅烷类分子体系中硅氢伸张振动频率同硅氢键长关系的理论公式，利用该拟合公式计算了硅氢伸张振动频率，并同频率实验值进行了比较。
5) divided valent orbital bond
价轨道分裂键
6) 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。
补充资料：价键理论(valencebondtheory)
【价键理论】(valencebondtheory)一种关于化学键的基本理论。是海特勒和伦敦于1927年用量子力学处理氢分子所得结果的推广和发展。基本要点是：（1）若原子A和原子B各有一未成对电子且自旋相反，则可互相配对而构成共价单键，如原子A和原子B各有两个或三个未成对电子，则可分别配对机时构成共价双键或三键；（2）每一原子形成共价键的数目有一最大值，例如氢为一价，碳为四价
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