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&&&&The Molecular Mechanics Study of Atomic Charges and Conformation Energies of 18-Crown-6 and Its Alkali-metal Ion Complexes
&&&&18-冠醚-6及其碱金属离子配合物的原子电荷及构象能的分子力学研究
&&&&QSPR Study on lg K_(ow) of PCDFs with PM3 Atomic Charges
&&&&PM3原子电荷与多氯代二苯并呋喃的lgK_(ow)的QSPR研究
&&&&On the basis of electronegativity expressed in density functional theory and electronegativity equalization principle,the Modified Electronegativity Method(MEEM) has been developed,which allows the direct computations of the atomic charges and total energies in various molecules.
&&&&以密度泛函理论表述的电负性定义及其均衡原理为基础，提出了一个修正电负性均衡方法（MEEM），可直接用于计算各类分子的总能量和原子电荷分布。
&&&&Quantum mechanics calculations were performed on 12 compounds of series I. Qualitative relationship was found between the structures and activity of these compounds, by means of theoretical calculations and analysis on composition of frontier orbital, atomic charges and characteristic geometrical parameters.
&&&&同时，为了研究化合物活性和结构之间存在的关系，本文对所合成的Ⅰ系一列化合物中的12个进行了量子化学计算，对它们的前线轨道组成、原子电荷和特征几何参数进行了分析计算，定性地研究了结构与其活性的关系。
&&&&The atomic charges were obtained by the Mulliken population analysis, Breneman's electrostatic potential derived atomic charges CHELPG model and Reed - Weinhold's natural population analysis NPA.
&&&&分别用Mulliken布居分析、静电势导出电荷CHELPG以及自然布居分析NPA方法计算分子中原子电荷.
&&&&Relationship Between Net Atomic Charges and pK_a Values of Some Oxygen-Containing Acids
&&&&某些含氧酸中原子净电荷与pK_a的关系
&&&&The total energy, atomic charges and condensed population of atoms of H
=1, 2, 3), 2(NH
&&&&利用量子化学计算方法在HF/3
2 1G和STO 3G水平上计算了钼酸铵结晶过程涉及到的H2 Mo7O2 4 4- ,[(MoO2 ) (MoO3) x - 1 ] 2 + (x =1,2 ,3 ) ,2 (NH4 ) 2 Mo4 O1 3,H8Mo8O30 4 - 等的总能量、原子净电荷和集居数。
&&&&At the B3LYP/6-31++G~(**) level,Mulliken population analysis is not suitable for the calculation of atomic charges of polynitropyridines,but natural population analysis can be applicable for it.
&&&&在B3LYP/6 31++G
水平上,Mulliken集居数分析方法不适合于吡啶类化合物原子净电荷的计算,而自然集居数分析方法是比较适用的。
&&&&A NEW METHOD FOR CALCULATING ATOMIC CHARGES IN MOLECULES AND QUANTITATIVE TREATMENT OF THE ORIENTATION EFFECT OF ELECTROPHILIC AROMATIC SUBSTITUTION REACTION
&&&&计算分子中原子净电荷的新方法及芳烃亲电取代反应定位效应的定量处理
&&&&The optimized geometries, the calculated net atomic charges and absorption energies all show that the absorption of propene on the surface of WO3 is stronger than that of MoO3. The electroncharge is transferred from the π bonding orbital of the propene to the central atom M. When the propene is absorbed on the surface of MO3 so that it is easier to break the carbon - carbon double bond and easier to take the metathesis reaction of propene.
&&&&优化得到的吸附前后的几何构型及计算的原子净电荷和吸附能都一致地表明,WO_3对丙烯的吸附作用强于MoO_3; 丙烯均用π成键电子向中心原子Mo或W配位而被吸附在MoO_3的缺氧表面,使丙烯中的碳-碳双键减弱致使容易断裂,进而起到促进歧化反应的作用.
&&&&Silathio-ketene and related molecules have been calculated by using initio(HF) and the density functional theory(B3LYP,B3P86) at 6-311++G(d,p) and-311++G(3df,2p) basis sets. The optimized geometries of titled compounds are obtained,energies and atomic charges of titled compounds have been also calculated.
&&&&使用abinitio(HF)和密度泛函法(B3LYP,B3P86),在6-311++G(d,p)和6-311++G(3df,2p)基组水平下,对硅杂硫烯酮及其相关分子进行了优化构型的量子化学计算.
&&&&B3PW91/6-31G density functional calculations were performed on the equilibrium structure, electronic energy gaps and net atomic charges distribution of Ar@C_(60) cage (atom Ar is set at the center of C_(60)). Equilibrium structures of Ar@C_(60) and C_(60) were compared.
&&&&用密度泛函B3PW91／6-31G方法研究了Ar@C_(60)包合物(Ar居于中心)的平衡结构、电荷分布，比较了Ar@C_(60)和C_(60)的平衡结构；
&&&&The electronic structure and electronic spectra of [Me_2S_n]~2-(n=6～9)with Mo—Mo single bond are studied by SCF-CI. The changes of Mo—Mo bond order and atomic charges with n increasing are discussed.
&&&&使用SCF-CI方法研究了含有Mo—Mo单键的原子簇离子体系[Mo_2Sn]~(2-)(n=6～9)的电子结构及电子光谱。
&&&&As application,the three macrocyclic molecules 18-crown-6,24-crown-8 and 24-cryptand are calculated and quite good results of atomic charges and total energies are obtained as compared with those from the ab initio STO-3G SCF calculations.
&&&&通过对3个较大环状分子18－crown－6，24－crown－8和24－cryptand的实际计算，发现其计算结果与从头计算结果接近。
&&&&Ab initio calculations have been carried out at the Hartree - Fock and the second order Moller- Plesset perturbation theory MP2 levels using 6 - 31G* * basis set to determine the molecular energies, dipole moments, atomic charges and electrostatic potential distributions of DNA bases, adenine, cytosine, guanine and thymine.
&&&&分别在Hartree-Fock和二级Moller-Pleset微扰理论MP2的电子相关校正水平,用6-31G基函数对四种DNA碱基胞嘧啶、胸腺嘧啶、鸟嘌呤和腺嘌呤的能量、偶极矩、电荷分布和分子静电势等性质进行了系统的从头计算研究.
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为了更好的帮助您理解掌握查询词或其译词在地道英语中的实际用法，我们为您准备了出自英文原文的大量英语例句，供您参考。&&&&&&&&&&&& A CNDO/2 calculation is performed to ascertain the location of two inner protons in phthalocyanine.It is concluded from the configuration optimization and net atomic charge distributions that the single-bonding structure is in pre- ference to the bridged hydrogen-bonding one,and the equilibrium N-H bond len- gth is 1.08 A.These are in good agreement with the XPS experimental results reported recently. 用CNDO/2对酞花菁作了量子化学计算以确定环内两个氢原子的位置。计算得到的构型优化结果及氮原子、碳原子上的净电荷分布均表明,环内两个氢原子是以单键方式分别连接于两个氮原子上,N—H 键长为1.08。计算结果对酞花菁的 X—射线光电子能谱给予了满意的解释. UHF-INDO LCAO SCF MO calculations of cyanoacetio acid free radical (NCCHCOOH)were carried out. The program used is Pople's CNINDO. Data calculated for radical structure of cyanoacetic acid are presented and compared with available experimental results in Tables 1 and 2 and Fig. 2～7 in the Chinese Text.It is confirmed by ESR spectra study and INDO calculation that the free radical trapped in the irradiated single crystal of cyanoacetic acid is in the form of NCCHCOOH. Molecular orbital coefficient, electron density,... UHF-INDO LCAO SCF MO calculations of cyanoacetio acid free radical (NCCHCOOH)were carried out. The program used is Pople's CNINDO. Data calculated for radical structure of cyanoacetic acid are presented and compared with available experimental results in Tables 1 and 2 and Fig. 2～7 in the Chinese Text.It is confirmed by ESR spectra study and INDO calculation that the free radical trapped in the irradiated single crystal of cyanoacetic acid is in the form of NCCHCOOH. Molecular orbital coefficient, electron density, net atomic charge, spin density and hyperfine coupling constant are calculated for NCCHCOOH radical.Calculations of the isotropic hyperfine coupling constants and the total energy as a function of the NC--C--and--COOH torsion angle θ were carried out and the planar conformation is established in correspondence with a minimum in the total energy of the potential barrier of internal rotation about the carbon-carbon bond calculated to be 7.22 kcal/mol. The isotropic hyperfine coupling constant varies with different torsion angle θ. The best agreement between calculated and observed isotropic constants is found for θ=37°.本文应用UHF-INDO方法研究了氰乙酸自由基的结构.计算了氰乙酸自由基的本征值.本征向量、价电子密度、自旋密度、各向异性耦合常数、各向同性耦合常数以及总能量、键能和偶极矩:计算的各向同性耦合常数和各向异性耦合常数与实验值符合很好. In the present investigation,the electronic structure of bis-(π-cyclopentadi- enyl-)zirconium dihalides has been studied using a modified EHMO-SCCC method. In order to avoid the negative atomic charge sometimes obtained in Mulliken's population analysis,we have adopted Lwdin's orthogonal set and defined the net atomic charge by C~1.The charge distributions calculated in Cp_2ZrX_2(X=F,C1, Br)are Zr~(+1.45～+0.88),Cp~(-0.12～-0.11),F~(-0.61),Cl~(-0.41),Br~(-0.33),so that the bond between Zr and... In the present investigation,the electronic structure of bis-(π-cyclopentadi- enyl-)zirconium dihalides has been studied using a modified EHMO-SCCC method. In order to avoid the negative atomic charge sometimes obtained in Mulliken's population analysis,we have adopted Lwdin's orthogonal set and defined the net atomic charge by C~1.The charge distributions calculated in Cp_2ZrX_2(X=F,C1, Br)are Zr~(+1.45～+0.88),Cp~(-0.12～-0.11),F~(-0.61),Cl~(-0.41),Br~(-0.33),so that the bond between Zr and Cp is mainly covalent with～11%ionic character,the bond between Zr and F is 61% ionic,Zr-Cl 41% ionic and Zr-Br 33% ionic.The dipole moment calculated for Cp_2ZrCl_2 is 5.58 D,in fair agreement with the experimental value of 5.90 D.黄贻琛等曾用未经电荷自洽的 EHMO 法计算了 Cp_2ZrX_2(X=F、Cl、I)的电子结构,得到这类络合物基本上是离子型的结论.我们采用改进的电荷和构型自洽的 EHMO 法对该络合物进行研究,认为它们是具有一定离子性的共价型络合物.计算所得偶极矩与实测值相近.&nbsp&&&&&相关查询
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