平均场加邻近轨道对力模型描述N=94同中异质素性质

利用严格可解的Nilsson平均场加邻近轨道对力模型,在区分质子和中子情况下,研究了大形变核的性质,主要计算了中子数为N=94的同中异质素的结合能、奇偶能差和转动惯量,并与相应的实验值进行了系统比较,结果表明此模型可以合理描述这些性质,正确反映原子核奇偶性质的变化规律。然后以偶偶核160Dy为例,研究了基态中各角动量J=0,1,...,12价核子对的占有率。结果表明,偶角动量占有率远高于奇角动量占有率,其中S,D,G价核子对各组份在基态波函数中是主要的。The Nilsson mean-field plus the nearest orbit pairing model for deformed nuclei is applied to investigate systematically the properties of the N=94 nuclei,employing both proton-proton and neutron-neutron pairing interactions.The binding energies,even-odd mass differences,moments of inertia are calculated and compared with the corresponding experimental data.The results show that this model can reasonably describe these properties.Further,the ground-state occupation probabilities of valence nucleon pairs with angular momentum J=0,1,...,12 for even-even 160Dy are calculated,and the results show that it is much higher for the even angular momenta than the odd angular momenta,and the S,D,G components in the ground-state wave function are dominant.     

Global bounded weak solutions to a degenerate quasilinear chemotaxis system with rotation

This paper deals with the quasilinear Keller–Segel system with rotation where is a bounded domain with smooth boundary, D(u) is supposed to be sufficiently smooth and satisfies D(u)≥D₀u^{m ? 1}(m≥1) and D(u)≤D₁(u + 1)^{K ? m}u^{m ? 1}(K≥1) for all u≥0 with some positive constants D₀ and D₁, and f(u) is assumed to be smooth enough and non‐negative for all u≥0 and f(0) = 0, while S(u,v,x) = (s_ij)_{n × n} is a matrix with and with l≥2, where is nondecreasing on [0,∞). It is proved that when , the system possesses at least one global and bounded weak solution for any sufficiently smooth non‐negative initial data. Copyright © 2015 John Wiley & Sons, Ltd.     

Symmetry operation measures

We introduce a new mathematical tool for quantifying the symmetry contents of molecular structures: the Symmetry Operation Measures. In this approach, we measure the minimal distance between a given structure and the structure which is obtained after applying a selected symmetry operation on it. If the given operation is a true symmetry operation for the structure, this distance is zero; otherwise it gives an indication of how different the transformed structure is from the original one. Specifically, we provide analytical solutions for measures of all the improper rotations, S n p, including mirror symmetry and inversion, as well as for all pure rotations, C n p. These measures provide information complementary to the Continuous Symmetry Measures (CSM) that evaluate the distance between a given structure and the nearest structure which belongs to a selected symmetry point-group.     

Electron diffraction and quantum-chemical study of the molecular structure of 2-chlorobenzenesulfonyl chloride

The molecular structure of 2-chlorobenzenesulfonyl chloride was studied by electron diffraction and quantum-chemical (2/6-31G**, B3LYP/6-311++G**) methods at 337(3) K. Only one (C ₁) conformer was found in the gas phase. The following structural parameters were obtained: r _h1(C-H)_av = 1.105(6) Å, r _h1(C-C)_av = 1.398(3) Å, r _h1(C-S) = 1.783(11) Å, r _h1(S=O)_av = 1.427(3) Å, r _h1(S-Cl) = 2.048(4) Å, r _h1(C-Cl) = 1.731(9) Å, ∠(C-S=O1) = 109.9(8) °, ∠(C-S=O2) = 106.9(8) °, ∠(Cl1-S-O1) = 107.3(4) °, ∠(Cl1-S-O2) = 106.4(4) ∠, ∠C-S-Cl = 102.1(6) °, ∠O=S=O = 122.3(11) °. The C2-C1-S-Cl1 torsion angle that defines the position of the S-Cl bond relative to the plane of the benzene ring was 69.7(8) °. The B3LYP/6-311++G** calculated barriers of internal rotation of the sulfonyl chloride group were V ₀₁ = 9.7 kcal/mol and V ₀₂ = 3.6 kcal/mol.     

Thomas Rotation and Thomas Precession

Exact and simple calculation of Thomas rotation and Thomas precessions along a circular world line is presented in an absolute (coordinate-free) formulation of special relativity. A straightforward derivation of the Fermi–Walker equation is also given. Besides the simplicity of calculations the absolute treatment of spacetime allows us to make a clear conceptual distinction between the phenomena of Thomas rotation and Thomas precession.Supported by Hungarian research fund OTKA-T048489.Supported by Hungarian research funds OTKA-T047276, F049457, T049301.     

Hartree-Fock theory of nuclear deformations and high spin states

A brief review of the Hartree-Fock approximation to nuclear shapes and nuclear spectra is presented. Various aspects of rotation-alignment effect and high spin states are illustrated in the Hartree-Fock model.     

有关矩阵广义逆$A^{(2)}_{T,S}$的惯性指数及其应用

建立了某些有关矩阵广义逆$A^{(2)}_{T, S}$表达式的惯性指数公式。基于所得惯性指数,作为应用研究了矩阵的正定(半正定）性、负定(半负定）性。 给出了一些矩阵分别为正定矩阵、半正定矩阵、负定矩阵、半负定矩阵的充分必要条件。     

Rotational Mechanism of Ammonium Ion in Water and Methanol?

Dynamics of ammonium and ammonia in solutions is closely related to the metabolism of ammoniac compounds, therefore plays an important role in various biological processes. NMR measurements indicated that the reorientation dynamics of NH₄⁺ is faster in its aqueous solution than in methanol, which deviates from the Stokes-Einstein-Debye rule since water has higher viscosity than methanol. To address this intriguing issue, we herein study the reorientation dynamics of ammonium ion in both solutions using numerical simulation and an extended cyclic Markov chain model. An evident decoupling between translation and rotation of methanol is observed in simulation, which results in the deviation of reorientation from the Stokes-Einstein-Debye rule. Slower hydrogen bond (HB) switchings of ammonium with methanol comparing to that with water, due to the steric effect of the methyl group, remarkably retards the jump rotation of ammonium. The observations herein provide useful insights into the dynamic behavior of ammonium in the heterogeneous environments including the protein surface or protein channels.     

Ab initio potential energy surface and vibration–rotation energy levels of germanium dicarbide,GeC2

The accurate ground‐state potential energy surface of germanium dicarbide, GeC₂, has been determined from ab initio calculations using the coupled‐cluster approach. The core–electron correlation, higher‐order valence‐electron correlation, and scalar relativistic effects were taken into account. The potential energy surface of GeC₂ was shown to be extraordinarily flat near the T‐shaped equilibrium configuration. The potential energy barrier to the linear CCGe configuration was predicted to be 1218 cm⁻¹. The vibration–rotation energy levels of some GeC₂ isotopologues were calculated using a variational method. The vibrational bending mode ν₃ was found to be highly anharmonic, with the fundamental wavenumber being only 58 cm⁻¹. Vibrational progressions due to this mode were predicted for the , , and states of GeC₂. © 2018 Wiley Periodicals, Inc.