The Equilibrium Structure of Methyl Fluoride

The equilibrium structure of CH₃F has been determined using new sets of accurate rotational constants that have been determined by taking into account all the interactions between the excited vibrational states. This experimental structure is in excellent agreement with the equilibrium geometry calculated at the CCSD(T) level of theory with the cc-pV(5, Q)Z basis set (including corrections for the core correlation and for the effect of diffuse functions on fluorine). Finally, the experimental and ab initio structures have been combined by a least-squares analysis. The results are , and L _e(HCH) = 110.2 (1)°, where the uncertainties shown in parentheses correspond to three standard deviations.     

电视用液晶材料的研究进展

液晶电视由于其优异的显示性能将会越来越受到青睐。本文简要综述了近年来电视用液晶材料的研究进展,归纳总结了这些液晶材料的合成方法及其热性能、介电各向异性、双折射率、粘度等特性。     

对固体圆二色光谱测试方法的再认识——兼谈“浓度效应”

对近期发展的固体圆二色(CD)光谱测试方法进行了概述、评价和比较, 着重探讨了“浓度效应”的存在使固体CD光谱失真的原因. 通过对本课题组和其他作者已报道的四种化合物的固体CD谱再测试的反思, 强调了依手性化合物的手性光谱学性质不同, 根据浓度梯度实验选择其合适测试浓度的必要性. 对固有手性的阻转异构化合物(S)-1,1'-联二萘酚(S-BINOL)进行了成膜法固体CD谱浓度梯度测试, 发现所得固体薄膜CD谱中也存在着“浓度效应”     

一类自伴随Lubrication方程的对称,守恒律,拉格朗日函数和精确解

本文借助李对称分析研究了一类自伴随的Lubrication方程,此类方程可用来描述液体薄膜动力学行为.基于非奇异的局域守恒律乘子和李对称方法,我们系统地推导出了此类方程的局域守恒律,非局域相关系统,李对称和一些有趣的精确解.此模型的非局域相关系统在本文中被首次研究,可用于寻找原方程更丰富的解空间.此外,基于局域守恒律和变分原则,我们推导出原方程的四类拉格朗日函数.     

A goldstone mode in the Kawasaki-Ising model

The hydrodynamic regime of superfluids is dominated by a Goldstone mode corresponding to a spontaneously brokenU(1) symmetry. In this article we map the Kawasaki-Ising model for a classical lattice gas into a quantum model for a superfluid and establish a connection between the normal density fluctuations of the first and the Goldstone mode of the second. The fact that the quantum model we obtain describes a superfluid derives from an inequality by Penrose and Onsager which gives a lower bound to the Bose-Einstein condensate density. Mathematically, the Goldstone mode can be described by means of a quantum extension of the local algebra of the Ising model. The classification of its irreducible representations requires an additionalU(1) phase factor and the correspondingU(1) gauge symmetry is spontaneously broken for all finite values of the temperature and of the density.     

Effect of heavy quark symmetry on the mass difference ofB-system in minimal left right symmetric model

An estimation of the mass difference of system with heavy quark symmetry formalism is presented. The effective Hamiltonian describing the transition (whereh=b forB _d ⁰ -system) is considered in a manifest left right symmetric (MLRS) model along with contribution from neutral Higgs boson. We use the spin and flavor symmetry for heavy quarks to obtain the transition matrix element 〈B _d ⁰ |ℋ_eff(x)| _d ⁰ 〉 in terms of Isgur-Wise function. Assuming thatB _d ⁰ and states are at rest, we find that Isgur-Wise function turns out to be unity. However using the experimental values of ΔM _K and as input, we find thatM _R=835 GeV andM _H⩾2·9 TeV.     

Thermodynamics of mixtures of hexane and heptane isomers with normal and branched hexadecane

Molar excess mixing enthalpies h ^E , Gibbs free energies g ^E and hence entropies s ^E have been obtained using calorimetry and the vapor sorption method at 25°C for hexane isomers+2,2,4,4,6,8,8-heptamethylnonane, a highly branched C ₁₆ . The h ^E and g ^E are negative while Ts ^E are positive, but small. The values are explained by the Prigogine-Flory theory through negative free volume contributions to h ^E and Ts ^E , counterbalanced in the case of Ts ^E by the positive combinatiorial Ts ^E for mixing molecules of different size. No contribution is seen from the interaction between methyl and methylene groups. The excess quantities are also obtained for hexane and heptane isomers mixed with n-hexadecane. Values of h ^E and Ts ^E are now strongly positive, while those of g ^E are only slightly less negative. The interpretation requires two recently advanced contributions in addition to those of the Prigogine-Flory theory: 1) a decrease of order when correlations of orientations between n-C ₁₆ molecules in the pure liquid are replaced in the solution by weaker correlations whose strengths depend on the shapes of the lower alkane isomers. For lower alkane isomers of the same shape, but highly sterically hindered, h ^E and Ts ^E are small, manifesting, 2) a negative contribution, ascribed to a rotational ordering of n-C ₁₆ segments on the sterically-hindered molecule. Enthalpy-entropy compensation is observed for these new contributions, arising from their rapid fall-off with increase of temperature.     

白藜芦醇分子的转动惯量和电偶极矩

通过分子轨道理论和杂化轨道理论推断出较稳定的白藜芦醇分子是平面型分子,然后根据白藜芦醇分子结构特点计算了该化合物的一种稳定异构体的转动惯量,用矢量合成法计算了其电偶极矩,为微波辅助白藜芦醇萃取理论研究提供转动惯量和电偶极矩的数据.     

“Statistical” symmetry with applications to phase transitions

Hermann proposed that mesomorphic media should be classified by assigning certain statistical symmetry groups to each possible partially ordered array. Two translational groups introduced were called superordinate and subordinate. We find that the average density in such a partially ordered medium has the superordinate symmetry ₁, while the pair correlation function has the subordinate symmetry ₂. A complete listing is made of all compatible combinations of ₁ and ₂ in two and three dimensions. This leads to more possible symmetries than Hermann obtained, e.g., also to nonstoichiometric crystals. The order parameter space for the systems is found to be the quotient space ₁/₂. In most cases it is identical to the order parameter space of low-dimensionalXY spin systems. The Landau free energy is expanded as functional of the two-particle correlation functionK; the translation group is found to be ₁×₂. A Landau mean-field theory can then be carried out by expanding the system free energy into a series of invariants of the active irreducible representations ofK and mapping the free energy onto that for anXY planar spin system. We predict novel critical behavior for transitions between mesomorphic phases and go nogo selection rules for continuous transitions. We give the structure factors for X-ray scattering so changes in all such phase transitions are observable. The statistical symmetry groups, which describe point and translational symmetries of the mesophases, are classified. Proposals are made to include quasi-long-range or topological order in the classification scheme.This work supported in part by National Science Foundation (Division of International Programs), the PSC-BHE—Faculty Research Award CUNY and Deutsche Forschungsgemeinschaft.     

Three-body interactions,rotational invariance and the elastic consistency of lattice dynamical models for face-centred tetragonal indium

The origin of the elastic inconsistency ofdaf, mas andgtf models for non-cubic solids and the failure of their force constants to comply with all the rotational invariance conditions are analysed by resolving the atomic displacements of face-centred tetragonal indium along three mutually perpendicular directions. It is shown that a lattice dynamical model suffers from these deficiencies as a consequence of its neglect of three-body interactions as well as the mixed neighbour interactions associated with the angular forces, while thecgw model which incorporates both these interactions is elastically consistent and its potential energy rotationally invariant. The degree of equivalence that exists among the force constants ofdaf, mas, gtf andcgw models, the distortions introduced by the elastic inconsistency into the phonon dispersion curves of fct indium as well as the consequences of imposing the rotational invariance conditions on the force constants of a lattice dynamical model are discussed.