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61.
利用量子化学密度泛函理论B3LYP方法及 6 31G(d ,p)、6 311G(d ,p)、6 31+G(d ,p)和 6 311+G(d ,p)基组对五氟代吡啶、2 ,6 二氟代吡啶和 2 氟代吡啶分子的阳离子进行了计算研究 .B3LYP构型优化和频率分析计算结果表明这三种氟代吡啶阳离子的结构分别具有C2v、C2v和Cs 对称性 ,电子基态分别为2 A2 、2 A2 和2 A″ .对离子和分子的计算构型做了比较 .利用B3LYP方法和不同的基组对这三种阳离子及其分子进行了自然布居分析计算 .用B3LYP方法对这三种阳离子 (自由基 )中的超精细结构进行了计算 ,对五氟代吡啶、2 ,6 二氟代吡啶和2 氟代吡啶分子的垂直电离势和绝热电离势进行了计算 ,与实验值符合得很好 相似文献
62.
XiaoMinSUN DaChengFENG ZhengTingCAI 《中国化学快报》2004,15(6):749-752
For the Na I2 collision system, theoretical study is performed on the QCISD(T) level by using ab initio method. The ab initio potential energy surfaces are got and on them the long-lived complexes are found and optimized. These results verify the crossed molecule beam experimental phenomenon and the detailed geometry structures are given for the first time. The role of the complexes in the reaction path is also described in detail. 相似文献
63.
The adsorption of asymmetrical triblock copolymers from a non-selective solvent on solid surface has been studied by using Scheutjens-Fleer mean-field theory and Monte Carlo simulation method on lattice model. The main aim of this paper is to provide detailed computer simulation data, taking A8-kB20Ak as a key example, to study the influence of the structure of copolymer on adsorption behavior and make a comparison between MC and SF results. The simulated results show that the size distribution of various configurations and density-profile are dependent on molecular structure and adsorption energy. The molecular structure will lead to diversity of adsorption behavior. This discrepancy between different structures would be enlarged for the surface coverage and adsorption amount with increasing of the adsorption energy. The surface coverage and the adsorption amount as well as the bound fraction will become larger as symmetry of the molecular structure becomes gradually worse. The adsorption layer becomes thicker with increasing of symmetry of the molecule when adsorption energy is smaller but it becomes thinner when adsorption energy is higher. It is shown that SF theory can reproduce the adsorption behavior of asymmetrical triblock copolymers. However, systematic discrepancy between the theory and simulation still exists.The approximations inherited in the mean-filed theory such as random mixing and the allowance of direct back folding may be responsible for those deviations. 相似文献
64.
Jayanth R. Banavar Oscar Gonzalez John H. Maddocks Amos Maritan 《Journal of statistical physics》2003,110(1-2):35-50
Physical strands or sheets that can be modelled as curves or surfaces embedded in three dimensions are ubiquitous in nature, and are of fundamental importance in mathematics, physics, biology, and engineering. Often the physical interpretation dictates that self-avoidance should be enforced in the continuum model, i.e., finite energy configurations should not self-intersect. Current continuum models with self-avoidance frequently employ pairwise repulsive potentials, which are of necessity singular. Moreover the potentials do not have an intrinsic length scale appropriate for modelling the finite thickness of the physical systems. Here we develop a framework for modelling self-avoiding strands and sheets which avoids singularities, and which provides a way to introduce a thickness length scale. In our approach pairwise interaction potentials are replaced by many-body potentials involving three or more points, and the radii of certain associated circles or spheres. Self-interaction energies based on these many-body potentials can be used to describe the statistical mechanics of self-interacting strands and sheets of finite thickness. 相似文献
65.
The authors study the bifurcation problems of rough heteroclinic loop connecting three saddle points for the case β1 > 1, β2 > 1, β3 < 1 and β1β2β3 < 1. The existence, number, coexistence and incoexistence of 2-point-loop, 1-homoclinic orbit and 1-periodic orbit are studied. Meanwhile, the bifurcation surfaces and existence regions are given. 相似文献
66.
K. S. Birdi 《Colloid and polymer science》1997,275(6):561-566
The surface tension versus temperature data of homologous series of n-alkanes and n-alkenes is analyzed. Critical temperatures are shown to be predicted from these data, with a very high precision, after some
corrections are made. The corrections are shown to arise from the effect of the critical pressure on the extrapolated data
to surface tension approaching zero.
Received: 29 October 1996 Accepted: 13 December 1996 相似文献
67.
L. A. Sakhnovich 《Functional Analysis and Its Applications》2002,36(3):205-211
The conjecture according to which the mean energy of an equilibrium system in quantum theory exceeds the mean energy of the corresponding classical system is considered. It is rigorously proved that the conjecture holds for the potential well. The estimates for the mean energy of the potential well at high and low temperatures are of special interest. 相似文献
68.
A novel type of corner reflector for the reflection of surface plasmon polariton (SPP) is proposed. The reflector consists
of two layers of compensatory media whose permittivity and permeability take opposite signs to that of the corresponding layer
of the SP waveguide. By rigorously solving Maxwell's equations, the reflected SPP is proved to exist. The transverse wave
vector of the reflected SPP is always antiparallel to that of the incident SPP and no phase retardation is introduced. 相似文献
69.
认为物质的质量(能量)存在形式可分为两部分,一部分是以纯物质形式存在的,另一部分是以纯重力场形式存在的.物质质量(能量)这两种形式各自对应着相应的能量 动量张量,物质总的能量-动量张量可表示为Tμν=T(Ⅰ)μν+T(Ⅱ)μν,这里,T(Ⅰ)μν,T(Ⅱ)μν分别代表物质纯物质部分和纯重力场部分的能量-动量张量.通过类比电磁理论,定义:ωμ≡-c2gμ0/g00,并引入一个反对称张量Dμν=ωμ/xν-ων/xμ,则物质纯重力场部分的能量-动量张量为T(Ⅱ)μν=(DμρDρν-gμνDαβDαβ/4
关键词:
能量-动量张量
纯重力场
重力场方程
标量重力势
矢量重力势 相似文献
70.
One influential parameter which mediates interactions between many types of molecules and biological membranes stems from
the lumped contributions of the transmembrane potential, dipole potential and the difference in the surface potentials on
both sides of a membrane. With relevance to cell physiology, such electrical features of a biomembrane are prone to undergoing
changes as a result of interactions with the aqueous surrounding. Among the most useful tools devoted to exploring changes
of electrical parameters of a lipid membrane induced by certain extracellular ions, lipid composition, and embedded membrane
peptides and proteins, are spectroscopic imaging and the inner field compensation (IFC) method. In this work we layout the
principles of a fully computerized version of the IFC method, which makes it more readily available to users. As a direct
application, we deployed this improved version of the IFC method to time-resolve changes induced by alamethicin monomers upon
membrane dipole potential, following their aggregation within an artificial lipid membrane. Intriguingly, even prior crossing
the membrane core, the membrane-bound alamethicin monomers are shown to significantly increase the dipole potential of the
monolayer they reside in. Such data further emphasize the yet less-explored interplay between membrane-based protein and peptides,
and the membrane dipole potential. 相似文献