Obtains the coal tar surface oxygen-containing compound to plant, the oxygen atom electric charge distribution along with its locates the chemical environment difference, the electric charge change is big, in which lactone and the acid anhydride on the carbonyl oxygen atom Mulliken electric charge and in the Fukui index relativity other chemical environment the oxygen atom must be big, explained the lactone and in acid anhydride carbonyl structure oxygen activeness is biggest, has the chemical reaction active position spot.
得出煤焦表面含氧物种中，氧原子的电荷分布随其所处化学环境的不同，电荷变化较大，其中内酯和酸酐中羰基氧原子上的Mulliken电荷和Fukui指数相对比其它化学环境中氧原子的要大，说明内酯和酸酐羰基结构上的氧活性最大，是发生化学反应的活性位点。
This entails the symmetries of occupied and virtual orbitals (which may or may not be identical to the symmetries listed for the wavefunction guess), the symmetry of the electronic state of the system, orbital energies of all orbitals, and essential results from a Mulliken population analysis.
link 601给出了占有轨道和空轨道的对称性（它们可能与猜测的波函数的对称性一致），体系电子态的对称性，所有轨道的轨道能量，还有Mulliken布居分析的基本信息。不同的多极分量列在最后。
Table 4 shows the Mulliken populations of the electronic states of the two clusters. as seen from table 4, in all the electronic states of both clusters the Ga populations are uniformly smaller than 3.0, while the P populations are uniformly larger than 5.0, consistent with the Ga+P- ionic bonding in these species. while both Ga 4s and 4p orbitals lose electronic charge density, most of the charge goes to the P 3p orbital, as evidenced form the enhancement of the 3p populations of the P atoms in all of the electronic states.
表4在Ga人口3.0，而P人口一致地大于5.0一致地小于两群的所有电子状态显示二clusters.as的电子状态的Mulliken人口从表看见的4，一致与Ga+P-离子接合在这个种类。while Ga 4s和4p轨道在所有电子状态丢失电荷密度，大多数充电去P 3p轨道，因为见证的形式P原子的3p人口的改进。
The calculations of total energy, energy band structure, electronic density of states and Mulliken population of LaNi5 were performed by adopting the method of total energy combined with ultra-soft Pseudopotential technology.
摘 要：采用总体能量-平面波赝势方法，并结合超软赝势技术，计算了金属La、Ni及合金LaNi5的总体能量、能带结构、电子态密度以及Mulliken布居值。
In order to illustrate this point, the atomic charge for the oxygen atom in water (HF/STO-3G structure) has been calculated
为了解释这一点，用Mulliken和CHELPG方案在几个不同的理论水平上对水分子（HF/STO-3G结构）中的氧原子的原子电荷进行了计算。
In Chapter 2, the study on PET of the donor/acceptor pair via the rigid bridge, heptacyclo [6.6.0.02, 6.03, 13.04, 11.05, 9.010, 14] tetradecane, is presented. By using the GMH method, the electronic coupling matrix elements between ground and excited states are predicted.
在第二章，我们研究了对七环十四烷连接儿茶酚和二氰基乙烯构建的分子内光诱导电子转移体系；考察了吸收光谱随溶剂极性变化的影响，预测了该体系的电子转移机理，并利用广义的Mulliken-Hush公式，计算了基态和各激发态之间的电子转移耦合矩阵元。
The structure of chemisorptions of methanol on catalysts, followed with Mulliken overlap population and energy of the complexes has been performed. We obtain the mechanism of the electro-oxidation of methanol on platinum.
对甲醇在催化剂表面不同距离的结构进行了构型优化，对优化后的结构作Mulliken布居数以及体系能量等分析，我们初步获得了在铂表面甲醇电化学氧化的机理。
The cationic structures of dodecylamine, tetradecylamine, hexadecylamine and octadecylamine have been optimized using DFT method at the B3LYP/6-31G level. The infrared spectrum frequency, distribution of Mulliken charge, dipole moment, frontier molecular orbital energy and its compose have been calculated.
利用密度泛函理论，在B3LYP/6-31G水平下对十二伯胺、十四伯胺、十六伯胺和十八伯胺的阳离子分子构型进行优化，得到了4种胺阳离子的红外光谱频率，净电荷分布，偶极矩及前线轨道能量和组成。
The hardness for these structures has been evaluated according to the intrinsic hardness calculation theory of covalent crystal based on the Mulliken overlap population.
利用基于Mulliken轨道重叠布居数的共价固体本征硬度计算方法，预测了各个结构的本征硬度值。
The experimental and calculated results also indicated that the recognition site is mainly located at the N'position of phenylurea herbicides.
实验和Mulliken电荷计算结果表明，MIP的识别位点主要与苯脲除草剂中的N'原子通过氢键相互作用而进行识别。
The electrons introduced by the O vacancy were largely localized on the two nearest Ti atoms.
此外，Mulliken布局分析、分波态密度和差分电荷密度分析表明，该空位能级主要由与其最近邻的两个Ti原子的3d电子态贡献，并且由该空位引入的导电电子大部分都局域在空位最近邻的两个Ti原子周围。
Analyse the respect in the density of charge, we is it kown by Mulliken charge density all nitrogen atom of neutral molecule of starburst amorphous molecular bring negative charge its value distribute -0.65~-0.66, and phenyl ring bring positive charge its value distribute 0.21~0.22 and phenyl ring can add get intoing with figure of atom of nitrogen, connect as it methyl and fluoro substituent and substituent figure can not influence above-mentioned nature on the ortho meta and para position.
在电荷密度分析方面，我们由Mulliken 电荷密度分布知所有星状非结晶形分子中性分子氮原子均带负电荷其值为-0.65 ~-0.66，而苯环均带正电荷其值为0.21~0.22且苯环会随所连接氮原子数目而具有加成性，当其於ortho、meta、para位置接甲基、氟基取代基及取代基数目并不会影响其上述性质。
Geometry optimization calculations were carried out for graphite intercalation compound of transition metals which are experimentally unknown. Their calculated interlayer distances, atomic net charges, Mulliken overlap populations and orbital electrons were compared with that of A-GIC and AE-GIC. It has been indicated that forming T-GIC is possible, and its bonding is ionic without covalent character.
对实验上未知的过渡金属石墨层间化合物进行了几何优化计算，将其优化层间距、原子净电荷、Mulliken重叠布居、轨道电子数同碱金属、碱土金属石墨层间化合物做了比较，认为形成T-GIC是可能的，且形成的T-GIC也主要是离子键。
By density functional theory B3LYP method with 6-31G basis set, the geometry and electronic structure of the natural inhibitor and derivatives of Adenylosuccinate synthetase were optimized and their thermodynamic stability was also analyzed. The relationship between their electronic structures and bioactivities were discussed based on the Mulliken bond order, atomic net charge distribution and molecular surface electrostatic potential.
利用密度泛函B3LYP方法选择6-31G基组对腺苷酸琥珀酸合成酶天然抑制剂及其衍生物的结构进行优化，并对其稳定性进行了分析，同时采用Mulliken键序、原子电荷分布、表观静电势等对AdSS抑制剂及其衍生物电子结构与其生物活性相关性进行了理论研究。
The results of the Mulliken population analysis showed that because of the subtle difference of electron configuration, the adsorption energy was larger on the Ni surface than on the Ag surface, and the amounts of both donation and back donation were larger on the Ni(111) surface than on the Ag(111) surface.
Mulliken布居分析结果表明，由于电子构型的微小差别，导致了H2PO2-在Ni(111)表面上的吸附能远大于在Ag(111)表面上吸附能，Ni(111)表面上的电子给予与反馈数量远大于在Ag(111)表面上的电子给予与反馈数量。
In the process of electronic transfer from the red Roussinate to the black Roussinate, the bridging S atom was the electron donor. There existed a certain degree of M-M bonding in these 2 clusters with the strength of the M-M bond near to that of M-Sb bond; the chief contribution to these bonds was the interaction between the s, p, and dz2 orbitals on the metal atoms and the s and pz orbitals on the S atoms. The contribution of the p interaction between the d orbitals on the metal atoms to the bonding of the cluster skeleton is quite small.
根据计算所得的Mulliken重叠集居，电荷密度，分子轨道能量和轨道特征等数据，对成键性质进行了分析，得出如下主要结论：两种簇阴离子骨架电子的非定域性都比较强，桥硫原子Sb在由红盐形成黑盐的电子转移过程中起施主作用，两种簇阴离子中都存在M-M键，强度与M-Sb键相近，其主要贡献都来源于金属的s，pz，dz2轨道与硫原子的s，pz轨道之间的σ作用，金属d轨道的π作用对整个骨架的成键贡献很小。
The populations of the Mulliken charge, the highest occupied molecular orbital (HOMO) energy, and the lowest unoccupied molecular orbital (LUMO) energy were showed that the active centers were mainly focused around oxygen, nitrogen atoms, and the heterocyclic.
Mulliken电荷、最高占据轨道（HOMO）能量和最低空轨道（LUMO）能量分布显示活性中心主要集中在氧原子、氮原子和杂环周围。
Mulliken population analysis results were cited to analyze electronic transfer information between adsorbate and substrate.
通过Mulliken电荷布居分析，得到了吸附物与底物之间的电子转移信息。
The calculation indicated that their property of extremely-pressure (EP) and anti-wear property (AW) are closely related to their geometry structure, frontier orbital energy, atomic net charge and Mulliken bond order.
计算表明，添加剂分子的前线轨道能级，Mulliken键级，原子净电荷等参数与其极压抗磨性能之间有密切关系；
The effect of the functional monomer on the imprinting efficiency of MIP was known by analyzing interaction energy, Mulliken charges populations and the frontier molecular orbital of their complex. And the results from the theoretical model agreed well with those from experiments.
通过对复合物相互作用能、Mulliken电荷布居、前线轨道的计算，分析了不同功能单体对制备铜离子印迹聚合物的影响，实验表明计算结果与实验结果一致。