Variational regularization method of solving the Cauchy problem for Laplace＇s equation： Innovation of the Grad-Shafranov （GS） reconstruction

The simplified linear model of Grad-Shafranov （GS） reconstruction can be reformulated into an inverse boundary value problem of Laplace＇s equation. Therefore, in this paper we focus on the method of solving the inverse boundary value problem of Laplace＇s equation. In the first place, the variational regularization method is used to deal with the ill- posedness of the Cauchy problem for Laplace＇s equation. Then, the ＇L-Curve＇ principle is suggested to be adopted in choosing the optimal regularization parameter. Finally, a numerical experiment is implemented with a section of Neumann and Dirichlet boundary conditions with observation errors. The results well converge to the exact solution of the problem, which proves the efficiency and robustness of the proposed method. When the order of observation error δ is 10-1, the order of the approximate result error can reach 10-3.     

New travelling wave solutions for combined KdV-mKdV equation and （2＋1）-dimensional Broer- Kaup- Kupershmidt system

Some new exact solutions of an auxiliary ordinary differential equation are obtained, which were neglected by Sirendaoreji {\it et al in their auxiliary equation method. By using this method and these new solutions the combined Korteweg--de Vries (KdV) and modified KdV (mKdV) equation and (2+1)-dimensional Broer--Kaup--Kupershmidt system are investigated and abundant exact travelling wave solutions are obtained that include new solitary wave solutions and triangular periodic wave solutions.     

Periodic Folded Wave Patterns for （2＋1）-Dimensional Higher-Order Broer-Kaup Equation

A general solution including three arbitrary functions is obtained for the （2＋1）-dimensional higher-order Broer-Kaup equation by means of WTC truncation method. Introducing proper multiple valued functions and Jacobi elliptic functions in the seed solution, special types of periodic folded waves are derived. In long wave limit these periodic folded wave patterns may degenerate into single localized folded solitary wave excitations. The interactions of the periodic folded waves and their degenerated single folded solitary waves are investigated graphically and are found to be completely elastic.     

Theoretical Investigation on Excitation,Ionization and Capture in H（1s, 2s） ＋ H（1s, 2s） Collisions

Cross sections of electron-loss in H（1s）＋ H（1s） collisions and total collisional destruction of H（2s） in H（1s） 4- H（2s） collisions are calculatted by four-body classical-trajectory Monte Caylo （CTMC） method and compared with previous theoretical and experimental data over the energy range of 4-100 keV. For the former a good agreement is obtained within different four-body CTMC calculations, and for the incident energy Ep 〉 10 keV, comparison with the experimental data shows a better agreement than the results calculated by the impact parameter approx- imation. For the latter, our theory predicts the correct experimental behaviour, and the discrepancies between our results and experimental ones are less than 30%. Based on the successive comparison with experiments, the cross sections for excitation to H（2p）, single- and double-ionization and H- formation in H（2s）＋H（2s） collisions are calculated in the energy range of 4-100 keV for the first time, and compared with those in H（1s）＋H（1s） and H（1s）＋U（2s） collisions.     

New periodic wave solutions,localized excitations and their interaction for （2＋l）-dimensional Burgers equation

Based on the B/icklund method and the multilinear variable separation approach （MLVSA）, this paper finds a general solution including two arbitrary functions for the （2＋1）-dimensional Burgers equations. Then a class of new doubly periodic wave solutions for （2＋l）-dimensional Burgers equations is obtained by introducing appropriate Jacobi elliptic functions, Weierstrass elliptic functions and their combination in the general solutions （which contains two arbitrary functions）. Two types of limit cases are considered. Firstly, taking one of the moduli to be unity and the other zero, it obtains particular wave （called semi-localized） patterns, which is periodic in one direction, but localized in the other direction. Secondly, if both moduli are tending to 1 as a limit, it derives some novel localized excitations （two-dromion solution）.     

Lie group analysis,numerical and non-traveling wave solutions for the （2＋l）-dimensional diffusion-advection equation with variable coefficients

In this paper, the variable-coefficient diffusion-advection （DA） equation, which arises in modeling various physical phenomena, is studied by the Lie symmetry approach. The similarity reductions are derived by determining the complete sets of point symmetries of this equation, and then exact and numerical solutions are reported for the reduced second-order nonlinear ordinary differential equations. Further, an extended （Gl/G）-expansion method is applied to the DA equation to construct some new non-traveling wave solutions.     

Solution of ODE u＂ ＋ p（u）（u＇）^2＋ q（u） = 0 and Applications to Classifications of All Single Travelling Wave Solutions to Some Nonlinear Mathematical Physics Equations

Under the travelling wave transformation, some nonlinear partial differential equations such as Camassa-Holm equation, High-order KdV equation, etc., are reduced to an integrable ODE expressed by u＂ ＋p（u）（u＇）^2 ＋ q（u） = 0 whose generai solution can be given. Furthermore, combining complete discrimination system for polynomiai, the classifications of all single travelling wave solutions to these equations are obtained. The equation u＂＋p（u）（u＇）^2＋q（u） = 0 includes the equation （u＇）^2 = f（u） as a special case, so the proposed method can be also applied to a large number of nonlinear equations. These complete results cannot be obtained by any indirect method.     

The multicomponent （2＋1）-dimensional Glachette-Johnson （GJ） equation hierarchy and its super-integrable coupling system

This paper presents a set of multicomponent matrix Lie algebra, which is used to construct a new loop algebra A^-M. By using the Tu scheme, a Liouville integrable multicomponent equation hierarchy is generated, which possesses the Hamiltonian structure. As its reduction cases, the multicomponent （2＋1）-dimensional Glachette-Johnson （G J） hierarchy is given. Finally, the super-integrable coupling system of multicomponent （2＋1）-dimensional GJ hierarchy is established through enlarging the spectral problem.     

Effects of a reagent＇s rotational and vibrational excitations on reactionO（3p）＋ H2（v=0, 3, j = 0, 3, 5, 7, 9, 12, 15） → OH ＋ H

To investigate the effect of a reagent’s rotational and vibrational excitations on the stereo-dynamics of the reaction product, the title reaction is theoretically simulated using the quasi-classical trajectory (QCT) method on the 3 A and 3 A potential energy surfaces (PESs). The reaction cross section is considered as the only scalar property in this work at four different collision energies. Furthermore the vector properties including two polarization-dependent differential cross sections (PDDCSs), the angular distributions of product’ rotational momentum are discussed at one fixed collision energy. Effects of reagents’ rotational excitation on the reaction do exist regularly.     

Electric-dipole allowed （El） and forbidden （E2, M1 and M2） transition probabilities of 4f for N＋

By applying systematically enlarged multi-configuration Dirac-Fock wavefunction, the transitions for electricdipole allowed （E1） and forbidden （E2, M1 and M2） lines are studied among 4f pair coupling and low-lying configurations for singly ionized nitrogen. Most important effects of relativity, electron correlation, the rearrangement of electron density, Breit interaction, and quantum electrodynamic effects are included in the computation. Then, allowed （E1） and forbidden （E2, M1 and M2） transition probabilities of 4f for N＋ are obtained and compared with experimental results. Good agreement with available experimental results is found and most of the data of 4f are presented for the first time.     

Analytical potential energy function for the electronic states 2^∏1/2 and 2^∏3/2 of O^x2 （x=＋1, -1）

The splitting of potential energy levels for ground state X^2∏g of O^x2 （x = ＋1,-1） under spin-orbit coupling （SOC） has been calculated by using the spin-orbit （SO） multi-configuration quasi-degenerate perturbation theory （SO-MCQDPT）. Their Murrell-Sorbie （M S） potential functions are gained, and then the spectroscopic constants for electronic states 2^∏1/2 and 2^∏3/2 are derived from the M S function. The vertical excitation energies for O^x2 （x = ＋1,-1） are v[O2＋1^（2∏3/2→X^2∏1/2）] =195.652cm^-1, and v[O2^-1（2^∏1/2 →X^2∏3/2）] =182.568cm^-1, respectively. All the spectroscopic data for electronic states 2^∏1/2 and 2^∏3/2 are given for the first time.     

DFT study of dihydrogen interactions with lithium containing organic complexes C4H4-mLim and C5H5-mLim （m = 1, 2）

The interactions of dihydrogen with lithium containing organic complexes C₄H_4-mLi_m and C₅H_5-mLi_m (m = 1, 2) were studied by means of density functional theory (DFT) calculation. For all the complexes considered, each bonded lithium atom can adsorb up to five H₂ molecules with the mean binding energy of 0.59 eV/H₂ molecule. The interactions can be attributed to the charge transfer from the H₂ bonding orbitals to the Li 2s orbitals. The kinetic stability of these hydrogen-covered organolithium molecules is discussed in terms of the energy gap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). The results indicate that these organiclithium structures can perhaps be used as building units for potential hydrogen storage materials.     

Structures and luminescence properties of Yb3＋ in the double perovskites Ba2YB＇O6 （B＇=Ta5＋, Nb5＋） phosphors

The Yb³⁺ doped Ba₂YB'O₆ (B'=Ta⁵⁺, Nb⁵⁺) were prepared by high temperature solid-state reaction method, their structures were determined by x-ray diffraction and refined by Rietveld method. The diffuse reflection absorption, excitation and emission spectra of Yb³⁺:Ba₂YB'O₆ (B'=,Ta⁵⁺, Nb⁵⁺) were measured at room temperature. Under the excitation of ultraviolet light, these phosphors exhibit broad charge transfer band emissions of TaO₆ or NbO₆ centre with large Stokes shift. The Yb³⁺ doped into these hosts are situated at Y³⁺ sites of cubic symmetry (O_h). The experimental energy levels of Yb³⁺ in Ba₂YTaO₆ and Ba₂YNbO₆ were determined by photoluminescence and diffuse reflection absorption spectra. Their wavefunctions and theoretical energy levels were obtained by diagonalising the Hamiltonian matrix. The experimental energy levels were fitted by Levenberg--Marquardt iteration algorithm to determine crystal field parameters. Then, the magnetic-pole transition line strengths of Yb³⁺:Ba₂YB'O₆(B'=Ta⁵⁺, Nb⁵⁺) from (²F_5/2)Γ₈^- to the low-energy states were calculated.     

Theoretical investigations of the local distortion and electron paramagnetic resonance parameter for CdCl2:V2+ and CsMgX3:V<sup>2+（X=Cl,Br） systems

This paper systematically investigates the local distortion and electron paramagnetic resonance (EPR) parameter for CdCl 2 :V 2+ and CsMgX 3 :V 2+ (X=Cl, Br) systems on the basis of the complete energy matrix, in which not only the contributions due to the spin–orbit coupling of the central ions but also that of the ligands are considered. To describe the difference of overlapping between d-orbits and p orbit, two spin–orbit coupling coefficients are introduced. By simulating the crystal field parameter and EPR parameter, the local distortion parameters are studied and the relationships between the EPR parameter and the spin–orbit coupling coefficients as well as divergent parameter are discussed. These results show that the local structures exhibit compression distortion for CdCl 2 :V 2+ and elongation distortions for CsMgX 3 :V 2+ (X=Cl, Br), respectively. It notes that the empirical formula R ≈ R H + (r i-r h )/2 is not suitable for CdCl 2 :V 2+ and CsMgX 3 :V 2+ (X=Cl, Br) systems. The contributions of ligand to spin–orbit coupling interaction cannot be neglected for strong covalent systems, especially for V 2+ doped in CsMgBr 3 :V 2+ .