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1.
Chemical bonding in representative astrophysically relevant neutral,cation, and anion HCnH chains
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Ioan Baldea 《中国物理 B》2022,31(12):123101-123101
Most existing studies assign a polyynic and cumulenic character of chemical bonding in carbon-based chains relying on values of the bond lengths. Building on our recent work, in this paper we add further evidence on the limitations of such an analysis and demonstrate the significant insight gained via natural bond analysis. Presently reported results include atomic charges, natural bond order and valence indices obtained from ab initio computations for representative members of the astrophysically relevant neutral and charged HC2k/2k+1H chain family. They unravel a series of counter-intuitive aspects and/or help naive intuition in properly understanding microscopic processes, e.g., electron removal from or electron attachment to a neutral chain. Demonstrating that the Wiberg indices adequately quantify the chemical bonding structure of the HC2k/2k+1H chains—while the often heavily advertised Mayer indices do not—represents an important message conveyed by the present study. 相似文献
2.
Nitin P. Lobo K.V. Ramanathan T. Narasimhaswamy 《Magnetic resonance in chemistry : MRC》2020,58(11):988-1009
In this review, methods to obtain the orientational order of topologically variant molecular mesogens using by one- and two-dimensional (2D) solid-state 13C nuclear magnetic resonance (NMR) spectroscopy are described. Besides 13C chemical shifts, the 13C─1H dipolar couplings measured from 2D-separated local field (SLF) technique are used for computing the order parameters of a variety of mesogens. The investigated molecules are composed of a variable number of rings in the core, that is, core ranging from simply one ring to five rings. Among the mesogens investigated, a special focus has been placed on mesogens with thiophene rings, which are gaining popularity as liquid crystalline organic semiconductors. The replacement of a phenyl ring by thiophene in the core has a dramatic influence on molecular topology, as observed from the measured order parameters. The review highlights the advantages of the 2D SLF method for understanding the local dynamics and for mapping the topology of mesogens through the measured order parameters. SLF NMR studies of as many as 24 molecular mesogens that vary in terms of the molecular structure as well as topology are covered in the review. Order parameters of the rings have been estimated from the 13C─1H dipolar couplings in the nematic, smectic A, smectic C, and tilted hexatic phases as well as in B1 and B2 mesophases of various mesogens. It is anticipated that, in the years to come, the 2D SLF method would provide advanced molecular information on structurally complex mesogens that are emerging in liquid crystal science through the incessant efforts of synthetic chemists. The mini review covers the orientational order of topologically variant molecular mesogens determined by 1D and 2D solid-state 13C NMR spectroscopy. Accordingly, rod-like, bent-core, and thiophene mesogens were subjected to 2D SLF measurements to get the order parameters from which the topology was established. The replacement of phenyl ring by thiophene and its influence on order parameters as well as on molecular topology is also discussed. 相似文献
3.
A method using third order moments for estimating the regression coefficients as well as the latent state scores of the reduced-rank regression model when the latent variable(s) are non-normally distributed is presented in this paper. It is shown that the factor analysis type indeterminacy of the regression coefficient matrices is eliminated. A real life example of the proposed method is presented. Differences of this solution with the reduced-rank regression eigen solution are discussed. 相似文献
4.
给出2005年全国部分高校研究生数学建模竞赛D题的研究背景,对参赛论文作了简要评注,并提供了一种参考解答. 相似文献
5.
Taekyun Kim 《Journal of Mathematical Analysis and Applications》2002,273(1):236-242
The purpose of this paper is to give a proof of Kummer type congruence for the q-Bernoulli numbers of higher order, which is an answer to a part of the problem in a previous publication (see Indian J. Pure Appl. Math. 32 (2001) 1565-1570). 相似文献
6.
P. E. Cladis 《Journal of statistical physics》1991,62(5-6):899-925
We first discuss nonlinear aspects of phase transition theory applied to a particular liquid crystal phase transition. A simple derivation is given to show how two coupled Goldstone modes (one appearing as gauge fluctuations of the ordered phase) can force a phase transition, against all expectations, to take place discontinuously (theory of Halperin, Lubensky, and Ma)-but the discontinuity may be immeasurably small. Then, we describe a new dynamical test of phase transition order, developed by Cladiset al., that turns out to be more sensitive than x-ray diffraction and adiabatic calorimetry. Quantitative data found by this new method are in excellent agreement with the measurements of adiabatic calorimetry and x-ray diffraction as well as expectations implicit in the predictions of HLM.This is the text of an after-banquet talk given at the CNLS Workshop on the Dynamics of Concentrated Systems. 相似文献
7.
8.
We establish a relation between stable distributions in probability theory and the fractional integral. Moreover, it turns out that the parameter of the stable distribution coincides with the exponent of the fractional integral. It follows from an analysis of the obtained results that equations with the fractional time derivative describe the evolution of some physical system whose time degree of freedom becomes stochastic, i.e., presents a sum of random time intervals subject to a stable probability distribution. We discuss relations between the fractal Cantor set (Cantor strips) and the fractional integral. We show that the possibility to use this relation as an approximation of the fractional integral is rather limited. 相似文献
9.
李永祥 《数学物理学报(A辑)》2003,23(2):245-252
该文讨论四阶常微分方程边值问题u^(4)(t)=f(t,u,u″), t∈[0,1],u(0)=u(1)=u″(0)=u″(1)=0解的存在性, 其中f(t,u,v):[0,1]×R×R→R为Carathéodory函数. 在不限制f关于u,v的增长阶, 不假定f关于u,v的单调性的一般情形下, 用上下解方法获得了解的存在性结果,并讨论了单调迭代求解的有效性. 相似文献
10.
建立了相变热力学理论和场论的关系. 强调在量子场论中必须引进序参量场, 则相变的讨论就类似于Goldstone bosons 的产生. 如果只讨论一级相变, Goldstone bosons场就足够了; 如果要讨论二级相变, 则必须讨论一系列的场, 这些场构成一个对称群的表示. 另外, 也将这一思想用到色超导中. In this paper we built a relation between the thermodynamical theory of the phase transition and field theory. We emphasized that in the quantum field theory we have to introduce the order parameter fields. Then the discussion of the phase transition is closed to the creation of the Goldstone bosons. If we only discuss the first order transition, the Goldstone bosons fields are sufficient. If we want to discuss the second order transition, we have to discuss a set of fields that constructs a representation of a symmetry group. We also apply this concept to color superconductivity. 相似文献