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charge population
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  电荷布居
     The results show that in the protonation process, because of the effect of meso-(p-methylpyridyl), the changes of the structure and bond charge population are obvious;
     结果表明 ,由于m -甲基吡啶的影响 ,在质子化过程中结构和键电荷布居有明显变化 ;
短句来源
     It has also been described that effect of β-halo substitution on host-guest inter- action from frequency analyses, NBO charge population, frontier orbital of interaction, dipole moment of activated conformation and Mulliken bonding population.
     并从振动光谱、NBO电荷布居、相互作用的前线轨道、“活性”构象的偶极矩和Mulliken成键布居等方面阐述β-卤素取代对杯[4]吡咯与卤素离子之间的主-客体相互作用的影响.
短句来源
     The detailed orbital and the charge population analysis was given,and the calculated results were compared with the experimental and theoretical results.
     本文给出了详细的轨道示意图和电荷布居分析,并且与相关的实验和理论研究结果进行了比较.
短句来源
     The structure of m-nitrophenyl-1H-pyrrole-2-carboxamide (NPC) and its halide anion complex are optimized by density functional theory B3LYP method at the LANL2DZ level. The conformation change of the host and the supra-molecular interaction between the host and halide anion, in the formation of com- plex, have been investigated by analyzing the geometric parameters, charge population, frontier orbital, binding energy and thermodynamic parameters.
     采用混合密度泛函B3LYP方法,在LANL2DZ水平上优化间硝基苯基吡咯酰胺(NPC)及其卤素阴离子复合物的几何构型,从几何结构参数、电荷布居、前线轨道、结合能以及热力学参数等角度探讨复合物形成过程中主体分子的构象变化以及主客体间的超分子作用.
短句来源
  电荷布局
     The structural parameters,polymerizing proˉcess and Mulliken charge population of posiible zirconium and yttrium precursor complexes are explored.
     深入探讨了氧化锆前驱体溶胶中分子的结构、原子的Mulliken电荷布局和晶粒生长机制。
短句来源
  “charge population”译为未确定词的双语例句
     Optimized structure,metal affinities and charge population of thymine-Ca~(+)complex are determined by employing Density Functional Theory(DFT) at a high level of the B3LYP exchange correlation potential in connection with the 6-311+G(2df,2p) basis set. Compared with other tautome of thymine,T3-Ca~(+)is the most stable one and its charge redistribution is most obvious.
     使用密度泛函理论(DFT)中的B3LYP方法并在6-311+G(2df,2p)基组的水平上,对Ca+和胸腺嘧啶(Thymine)形成的复合物TCa+的结构、稳定性、离子亲和能和电荷分布进行了细致的分析,发现T3与Ca+形成较稳定的结构,且与其它两种同分异构体相比,电荷转移最明显.
短句来源
     The analyses of charge population and molecular orbitals distribution, the property of BTTTF-C60 is similar to TTF-C60. A charge-separated state may occur in BTTTF-C60 when it is excited.
     另外对两分子的电荷分布、HOMO及LUMO的分析比较 ,表明所设计的BTTTF C60分子可能产生与TTF C60分子类似的电荷分离态
短句来源
     Theoretical Study of the stable Structure and Charge Population of Ca~+-Thymine Complex
     胸腺嘧啶与Ca~+复合物的稳定结构及电荷分布
短句来源
     Using a first-principles plane-wave pseudopotential method, the charge population and bond lengths, partial electron density of states and contour of charge density of Ag_6Sn_2O_4 were studied by generalized-gradient approximation(GGA). The electron structure, bonds characteristic of Ag_6Sn_2O_4 were investigated.
     采用基于密度泛涵理论的第一性原理平面波赝势方法,在一般梯度近似下计算Ag6Sn2O4晶体的布居和键长,分析其分波态密度以及电荷等密度分布,研究Ag6Sn2O4晶体的电子结构和成键特性。
短句来源
     Starting from the calculation of the total energy of BNC2NTs, we found the correspondent stable structure. Comparing the Carbon nanotubes and Boro-Nitride nanotubes of the same structure with HOMO, LUMO, Femi energy level, graph of density of states, Mulliken charge population and the bonding graph of the atoms, the result showed that BNC2NTs bear the admittance of dopant broadband semi-conductor.
     我们从计算BNC2 纳米管的总能出发,得到相应的稳定的构型,然后对稳定构型的HOMO、LUMO、Fermi 能级、态密度分布曲线图、Mulliken 电荷聚居数和原子间的成键图形,与同构型的碳纳米管和硼氮纳米管进行分析比较,结果表明:BNC2 纳米管具有掺杂宽带半导体的导电性。
短句来源
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  相似匹配句对
     On Population Culture
     “人口文化”面面观
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     Population Census
     中国人口普查研究
短句来源
     Floating Charge
     Floating Charge——浮动抵押
短句来源
     Charge for service restrains the demand for service of population, and increases the risk of disease.
     实行有偿服务会抑制人群对这些服务的需求,增加疾病发生的危险性;
短句来源
     Theoretical Study of the stable Structure and Charge Population of Ca~+-Thymine Complex
     胸腺嘧啶与Ca~+复合物的稳定结构及电荷分布
短句来源
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  charge population
The M?ssbauer spectrum shows the presence of I3- ions which have an almost linear structure and a symmetrical charge population, and no other iodine species are found.
      
The polyiodides have symmetrical charge population.
      
This change is coupled to the changes in charge population of CuCUS.
      
This trapped-charge population increases with burial time in a measurable and predictable way.
      


This paper deals with the nucleophilic reactivity of penicillins and structural activity relationship by using molecular orbital theory. The piorbital superdelocalizability of carbon atom of acyl group in beta-lac-tam ring is a measurement of activity in basic hydrolytic reaction of ring opening, therefore, it is also an important parameterindicating antibacterial activity against Gram negative bacteria.The fall in charge population of sulfur atom in the thiazole ring weakened the interaction between penicillin...

This paper deals with the nucleophilic reactivity of penicillins and structural activity relationship by using molecular orbital theory. The piorbital superdelocalizability of carbon atom of acyl group in beta-lac-tam ring is a measurement of activity in basic hydrolytic reaction of ring opening, therefore, it is also an important parameterindicating antibacterial activity against Gram negative bacteria.The fall in charge population of sulfur atom in the thiazole ring weakened the interaction between penicillin and the biosynthetic enzyme of bacterial cell walls, thus influencing their antibacterial activity.

本文用分子轨道理论研究了某些青霉素类抗生素的亲核活性。β-内酰胺酰基碳原子π轨道可极化率的大小是青霉素类碱水解开环反应能力的量度,也是预示青霉素类对革兰氏阴性菌的抗菌活性的重要参数。噻唑环上硫原子电荷集居的降低,将使青霉素与细菌细胞壁生物合成酶的作用减弱,而影响其抗菌活性。

The theory of two-center bond has been applied to the on-top site adsorption of atomicH, O, F and Cl on Si (111) surface.The theory gives a systematic analysis for their bond length,charge population,force constant and, by a simple molecular model, local vibrational frequ-ency.The adatom-induced valence band PES is also discussed from a self-consistent calcula-tion of bond orbitals in our previous paer.The results are comparable with ab initio and CNDOcalculations for same problem. For O and Cl adsorptions,the...

The theory of two-center bond has been applied to the on-top site adsorption of atomicH, O, F and Cl on Si (111) surface.The theory gives a systematic analysis for their bond length,charge population,force constant and, by a simple molecular model, local vibrational frequ-ency.The adatom-induced valence band PES is also discussed from a self-consistent calcula-tion of bond orbitals in our previous paer.The results are comparable with ab initio and CNDOcalculations for same problem. For O and Cl adsorptions,the theory leads to an agreementwith experiments.This demonstrates the application of the theory to the problem under con-sideration.

采用双心键理论计算 Si(111)表面上顶位吸附 H、O、F和Cl原子的键长、电荷分配、力常数和局域振动频率,同时用自治键轨道方法计算价带的电子结构,其结果与ab initio和CNDO理论方法得出的基本一致,同O和Cl原子吸附的实验数据也大致相符,从而表明双心键理论可用于顶位原子吸附的研究.

The Ni-TiO_2 interaction and the adsorption of CO on Ni/TiO_2 was studied by SCC-DV-Xαmethod, It was found that the equilibrium Ni O distance was about 0.18 nm when Ni approches the (110) surface of rutile, which agrees with the experimental data. The supported Ni interacts strongly with TiO_2 via electronic effect. The Ti atom in the center of rutile has no direct effect on the catalytic performance of Ni/TiO_2, while the Ti atoms on the surface which are bonded to the oxygen connected directly with a Ni...

The Ni-TiO_2 interaction and the adsorption of CO on Ni/TiO_2 was studied by SCC-DV-Xαmethod, It was found that the equilibrium Ni O distance was about 0.18 nm when Ni approches the (110) surface of rutile, which agrees with the experimental data. The supported Ni interacts strongly with TiO_2 via electronic effect. The Ti atom in the center of rutile has no direct effect on the catalytic performance of Ni/TiO_2, while the Ti atoms on the surface which are bonded to the oxygen connected directly with a Ni atom exhibited marked influence on the activity, This Ti atom participates in the back-donation process enhancing the activity. The charge population on the σ orbital of CO decreases with decreasing hc, while that on the π orbital increases,And the increase on the π orbital was more than the decrease on the α orbital. An obvious back-donation effect from the active phase to CO is indicated which activates CO. The order of energy levels of CO/Ni/TiO_2 is found to be 1π>5σ>4σdifferent from that of free CO:5σ>1π>4σ,which is in agreement with the result derived from CO/Ni/Al_2O_3 and CO/Ni clusters. The differences between energy levels is found to vary with hc, and the changes in(5σ 4σ)and (1π 4σ) are more evident, indicating that(5δ 4δ) and (1π 4δ) represent more closely the intensity of CO adsorption. The overlap population of C Ni on CO/Ni/ TiO_2 is less than those on CO/Ni/Al_2O_3 and CO/Ni clusters, which may explain the highest activity observed experimentally.

用SCC-DV-X_α方法模拟研究了Ni/TiO_2催化体系及CO在该体系上的吸附,结果表明,Ni沿金红石(110)面接近TiO_3时,体系在Ni—O距离为0.18nm处能量最低,这与实验结果一致。负载后的Ni与TiO_2之间有较强的电子效应。金红石的中心Ti原子对体系催化性能无明显直接影响,但表面上与同Ni相联的O直接键合的Ti参与了金属→CO电子反馈作用,从而影响体系的催化性能。CO吸附于Ni/TiO_2后,σ轨道失去电荷,π轨道得到电荷,但π轨道得到的电荷量大于σ轨道失去的电荷量,因此,CO的活化主要是通过催化体系的反馈作用完成的。△(1π—4σ)和△(5σ—4σ)更能体现CO的吸附强度。CO/Ni/TiO_2中C—Ni相互作用比Ni原子簇及Ni/Al_2O_3吸附CO后的C—Ni作用要弱一些,因而催化活性更好。

 
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