Weak magnetohydrodynamic turbulence of a magnetized plasma

A weak turbulence of the magnetohydrodynamic waves in a strongly magnetized plasma was studied in the case when the plasma pressure is small as compared to the magnetic field pressure. In this case, the principal nonlinear mechanism is the resonance scattering of fast magnetoacoustic and Alfvén waves on slow magnetoacoustic waves. Since the former waves are high-frequency (HF) with respect to the latter, the total number of HF waves in the system is conserved (adiabatic invariant). In the weak turbulence regime, this integral of motion generates a Kolmogorov spectrum with a constant flux of the number of HF waves toward the longwave region. The shortwave region features a Kolmogorov spectrum with a constant energy flux. An exact angular dependence of the turbulence spectra is determined for the wave propagation angles close to the average magnetic field direction.     

Accuracy of the Hartree-Fock method for Wigner molecules at high magnetic fields

Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A comparison of the HF and exact results allows us to discuss the relevance of the symmetry of the charge density distribution for the accuracy of the HF method. It is shown that the energy estimates obtained with the broken-symmetry HF wave functions become exact in the infinite magnetic-field limit. In this limit the charge density of the broken-symmetry solution can be identified with the classical charge distribution.Received: 24 October 2003, Published online: 6 January 2004PACS: 73.20.Qt Electron solids - 73.21.-b Electron states and collective excitations in multilayers, quantum wells, mesoscopic, and nanoscale systems     

Calculation of vibrations of the H-bonds and electrooptical parameters of the F(HF)2]− complex

The problem of calculating the vibrations of the F(HF)₂]^? complex with hydrogen bonds is considered with allowance for the anharmonicity and interaction of motions in different degrees of freedom. A systematic solution of this problem is proposed which consists in separating the total vibrational system into subsystems, obtaining sufficiently exact vibrational wave functions of subsystems, and expanding the vibrational wave functions of the total system in basis functions constructed from the wave functions of subsystems. At the first stage of our study, the stretching and bending modes of two F...HF hydrogen bonds are considered with the use of an exact kinetic energy operator and a nonempirical three-dimensional potential energy surface. It is shown that these vibrational modes of the complex are characterized by significant mechanical and electric anharmonicities. The calculated values of frequencies of the symmetric and antisymmetric vibrations of hydrogen bonds are in good agreement with the experimental findings.     

Effects of mean-field and pairing correlations on the Bogoliubov quasiparticle resonance

The quasiparticle resonances are investigated by examining three kinds of quasiparticle spectra, i.e., the density of quasiparticle states, the occupation number density, and the pair number density in the continuum Skyrme Hartree-Fock-Bogoliubov theory with the Green's function method. Taking the weakly bound nucleus ~(66)Ca as an example, the quasiparticle resonant energies and widths extracted from these three kinds of quasiparticle spectra are compared. For the narrow resonances, the extracted resonant energy and the width are consistent with each other. However, it is difficult to use the density of quasiparticle states to identify the broad resonances due to the background of nonresonant continuum. By switching off the pairing potential and/or the Hartree-Fock(HF) potential respectively in the calculation of these quasiparticle spectra, the roles of HF mean-field and pairing correlations in the quasiparticle resonances are demonstrated clearly. It turns out that all the quasiparticle resonances corresponding to the deeply bound, weakly bound and positive-energy single-particle resonant states, are mainly contributed by the HF potential. The pairing potential helps to slightly increase the resonant energy and the width. However, the pairing potential is important to make the nucleons occupy the low-lying nonresonant continuum states near the threshold and take part in the pairing correlations here,especially for the partial waves with small angular momentum ?.     

Time-dependent Gutzwiller approximation for the Hubbard model

We develop a time-dependent Gutzwiller approximation (GA) for the Hubbard model analogous to the time-dependent Hartree-Fock (HF) method. This new formalism incorporates ground state correlations of the random phase approximation (RPA) type beyond the GA. Static quantities like ground state energy and double occupancy are in excellent agreement with exact results in one dimension up to moderate coupling and in two dimensions for all couplings. We find a substantial improvement over traditional GA and HF+RPA treatments. Dynamical correlation functions can be computed and are also substantially better than HF+RPA ones and obey well behaved sum rules.     

CFCl3分子2e和4a1轨道的电子动量谱研究

由于工业的迅速发展 ,使得空气质量急剧下降 ,因此对影响大气的分子进行深入研究变得非常必要 .本实验室已经对影响环境的甲烷[1] 、丙烷[2 ] 、CO2 [3] 等分子进行了电子动量谱研究 ,为环保提供了有用的数据 .CFCl3作为工业广泛应用的气雾剂和制冷剂原料 ,它的大量使用导致了大气中臭氧的减少[4 ] .前人已用光电子谱学的方法[5- 8] 研究了CFCl3,我们又用电子动量谱的手段对CFCl3分子进行了进一步的研究 ,即从波函数的层次上详细了解CFCl3的电子结构 .(e ,2e)电子动量谱学在研究分子的电子结构方面有非常独特的优越性[9- 12 ] ,它可以…     

溴氯甲烷分子最高占有轨道的电子动量谱学研究

本文首次报道了溴氯甲烷(CH2BrCl)分子在电子入射能为1200 eV 束缚能时价壳层的电离能谱和最高占有轨道的电子动量分布.实验结果与Hartree-Fock(HF)方法和密度泛函理论(DFT)计算进行了比较,表明大基组的密度泛函理论与实验符合较好.     

On the projected spectra from a deformed correlated intrinsic state

It is argued that the residual interaction being relatively of long range, should produce Random Phase Approximation (RPA) type of correlations in the Hartree-Fock (HF) intrinsic state. A model is described to take these correlations inti account in the intrinsic state. A comparison of the projected spectra from this state with the exact shell model diagonalization for a model problem bears out this point. An application of the model is distinguishing two almost degenerate HF solutions for the 2s-1d shell nuclei is mentioned.     

Density functionals for nondynamical correlation constructed from an upper bound to the exact exchange energy density

ABSTRACT

Hyper-generalised-gradient approximations (hGGAs) for the exact exchange-correlation functional are increasingly popular in density functional theory. HGGAs model nondynamical correlation using a flexible local combination of exact (Hartree–Fock, HF) exchange and approximate exchange. We present a simplified ‘Rung 3.5’ upper bound to the HF exchange energy density, the essential ingredient of hGGAs. We also present a nonempirical generalised gradient approximation for this upper bound. Both upper bounds go to zero in the high-density and density tail limits, facilitating the construction of hGGAs that recover HF exchange in these limits. The ‘Rung 3.5’ construction enables facile evaluation of analytic derivatives and calculations in periodic boundary conditions. Extensive numerical tests show that the upper bounds capture the critical difference between HF and approximate exchange, showing these ingredients' promise for building simple hGGAs. The tests also indicate a need for more sophisticated semi-local upper bounds.     

双原子分子激发态势能的自旋相关局域Hartree-Fock密度泛函理论方法

基于自旋相关局域Hartree-Fock (SLHF)势函数,本文提出了一种计算双原子分子激发态势能的密度泛函理论(DFT)方法,并将该方法应用于和的激发态势能曲线的计算。在只考虑交换能的情况下,本文的DFT计算结果与文献中精确方法和Hartree-Fock (HF)方法的结果符合的非常好,说明采用SLHF势函数作为交换势的DFT方法是一个很好的计算激发态势能的方法。本文还计算和探讨了电子的关联势函数和关联能,发现传统的近似方法在较大核间距的情况下大大低估了电子的关联能.     

Electron momentum spectroscopy of the highest occupied molecular orbitals of chlorobromomethane

The first measurement of the complete valence shell binding energy spectra of chlorobromomethane (CH₂ BrCl) is reported by (e, 2e) electron momentum spectrometer using symmetric non-coplanar geometry at an impact energy of 1200 eV plus binding energy. The experimental electron momentum profiles of the highest occupied molecular orbitals (HOMOs) are extracted and compared with Hartree-Fock (HF) and density functional theory (DFT) calculations. DFT calculation employing B3LYP hybrid functional and the large-sized basis sets provides the best agreement with the experiment.     

Spectroscopic analysis,AIM, NLO and VCD investigations of acetaldehyde thiosemicarbazone using quantum mechanical simulations

The prepared Acetaldehyde thiosemicarbazone (ATSC) have been investigated by both the experimental and theoretical methods; through this work, the essentiality of elucidation of molecular fragments source linear and non-linear optical properties was explored. The stability of the structure and entire calculations have been performed on HF and B3LYP methods with 6-311++G(d,p) level of basis set. The Mulliken charge profile, electronic, optical and hyper polarizability analyses have been carried out in order to evaluate nonlinear optical (NLO) performance of the present compound. The exact optical location of the ATSC was determined by executing UV–Visible calculations on TDSCF method. The existence of the molecular group for the inducement and tuning of NLO properties were thoroughly investigated by performing fundamental vibrational investigation. The optical energy transformation among frontier molecular levels has been described in UV–Visible region. The Gibbs energy coefficient of thermodynamic functions was monitored in different temperature and it was found constant irrespective of temperatures. The appearance of different chemical environment of H and C was monitored from the ¹H and ¹³C NMR spectra. The vibrational optical polarization characteristics with respect to molecular composition in the compound have been studied by VCD spectrum. The bond critical point, Laplacian of electron density, electron kinetic energy density and total electron energy density have calculated and analysed using AIM study.     

Exactly solvable sandpile with fractal avalanching

A simple one-dimensional sandpile model is constructed which possesses exact analytical solvability while displaying both scale-free behavior and fractal properties. The sandpile grows by avalanching on all scales, yet its shape and energy content are described by a simple, continuous (but nowhere differentiable) analytical formula. The avalanche energy distribution and the avalanche time series are both power laws with index -1 ("1/f spectra").     

Local and interfacial magnetic properties of inhomogeneous finite linear chains

The Hubbard Model has been used to study the local and interfacial magnetic properties of finite inhomogeneous cluster systems. These are generally of the type, NMMMMMN, where N and M, respectively, refer to non-magnetic and magnetic atoms, of a 7-site finite chain. The applicability of the Hartree–Fock (HF) approximation is gauged via direct comparison of the ground state magnetization results derived from exact diagonalization methods. The underlying HF and exact mechanisms are compared as a function of the model parameters, with particular attention being paid to the local and interfacial (N/M interface) magnetic properties. Regimes, which exhibit favourable comparison between HF and exact results are found. Detailed inspection of the HF prediction is made and general trends established as a function of system size and model parameters.     

Microwave spectra of the (HF)2, (DF)2, HFDF,and DFHF hydrogen-bonded complexes

The microwave spectra of the tunneling-rotation bands of the hydrogen-bonded complexes (HF)₂ and (DF)₂ have been measured in the 50- to 126-GHz region. In addition, the pure rotation spectra of both the HFDF and DFHF molecules have been obtained. Transitions with K = 0 through K = 2 have been observed for all isotopic species. The hydrogen fluoride dimer is a very nonrigid molecular species. In order to fit the observed transitions adequately, empirical expressions for the energy levels were used, and each K subband was separately fitted. Constants obtained from a Padé approximant fitting of the microwave data of (HF)₂ together with infrared ground state combination differences are given.     

Validity of the two-determinantal deformed Hartree-Fock approximation

The two-fold degeneracy of the deformed Hartree-Fock (HF) solutions in thes-d shell suggests the use of a two-determinantal intrinsic state. The validity of this two-determinantal variational method is established in the case of the exactly solvable Lipkin Hamiltonian, for which the usual HF solution is known to be 2 fold degenerate. The approximation of using a two-determinantal intrinsic state turns out to be an exceedingly good one and in general as the particle number and the strength of the interaction increase, the exact solution is rapidly approached. The states of positive (negative) parity which are obtained by projection from the intrinsic two-determinantal state are found to reproduce the exact ground (first excited) state with a high accuracy.     

Selfconsistent calculations of highly excited nuclei

Selfconsistent calculations of excitation energies and entropies of highly excited nuclei have been performed using the temperature-dependent constrained Hartree-Fock (HF)method with the Skyrme interaction. The selfconsistent variations of the level spectra as functions of the temperature (at a fixed deformation) are shown to be small and practically do not affect the results for the entropy versus excitationenergy. The disappearance of the shell fluctuations in the potential energy surface of a rare earth nucleus around T ～ 3 MeV is demonstrated.     

Six—Parameter Exponential—Type Potential and the Identity for the Exponential—Type Potentials

We propose a six-parameter exponential-type potential (SPEP),which has been shown to be a shapeinvariant potential with a translation of parameters.For this reducible potential,the exact energy levels are obtained by using the supersymmetric shape invariance technique.Choosing appropriate parameters,four classes of exponential-type potentials and their exact energy spectra are reduced from the SPEP and a general energy level formula,respectively.Each class shows the identity except for the different definitions of parameters.     

Temporal and preparation effects in the magnetic nanoparticles of Apis mellifera body parts

Magnetic nanoparticles in the Apis mellifera abdomens are well accepted as involved in their magnetoreception mechanism. The effects of sample preparation on the time evolution of magnetic particles in the honeybee body parts (antennae, head, thorax and abdomen) were investigated by Ferromagnetic Resonance (FMR) at room temperature (RT), for about 100 days. Three preparations were tested: (a) washed with water (WT); (b) as (a), kept in glutaraldehyde 2.5% in 0.1 M cacodylate buffer (pH 7.4) for 24 h and washed with cacodylate buffer (C); (c) as (a), kept in glutaraldehyde 2.5% for 24 h and washed with glutaraldehyde 2.5% in cacodylate buffer (GLC). The four body parts of young and adult worker presented magnetic nanoparticles. The Mn²⁺ lines are observed except for the antennae spectra. The high field (HF) and low field (LF) components previously observed in the spectra of social insects, are confirmed in these spectra. The HF line is present in all spectra while the LF is easily observed in the spectra of the young bee and it appears as a baseline shift in spectra of some adult parts. The HF intensity of the abdomen is commonly one order of magnitude larger than any other body parts. This is the first systematic study on the conservation of magnetic material in all body parts of bees. The results show that the time evolution of the spectra depends on the body part, conserving solution and bee age. Further measurements are necessary to understand these effects and extend it to other social insects.     

基于ESIPT机理检测Al3+荧光探针分子结构和电子光谱的理论研究

本文应用密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）方法,研究了具有激发态分子内质子转移（ESIPT）特性的3-羟基黄酮（3HF）及其两种氰基和氨基取代衍生物（3HF-CY和3HF-AM）作为水溶液中Al3+离子检测的荧光探针分子结构和电子光谱性质. 计算得到了与ESIPT过程相关的键长、键角以及势能曲线,模拟计算了单独分子和分子@Al3+复合物的吸收和荧光光谱. 结果表明,氰基或氨基的引入均会抑制3HF的质子在基态（S0）或激发态（S1）的转移. 而从得到的吸收光谱可以看出,在3HF中引入吸电子基团氰基可以引起其吸收光谱的红移,而给电子基团氨基的引入则出现相反现象. 此外,与3HF-AM的荧光光谱相比,3HF-AM@Al3+复合物发生了75.88 nm的蓝移,由此推测3HF-AM与水中的Al3+反应后,在光激发下溶液荧光会由绿色转变为紫色,表明3HF-AM分子可以作为有效检测水中Al3+的荧光探针.