Multireference configuration interaction potential curve and analytical potential energy function of the ground and low-lying excited states of CdSe

The potential energy curves （PECs） of the ground state （^3∏） and three low-lying excited states （^1∑, ^3∑,^1∏） of CdSe dimer have been studied by employing quasirelativistic effective core potentials on the basis of the complete active space self-consistent field method followed by multireference configuration interaction calculation. The four PECs are fitted to analytical potential energy functions using the Murrel-Sorbie potential function. Based on the PECs, the vibrational levels of the four states are determined by solving the Schrodinger equation of nuclear motion, and corresponding spectroscopic constants are accurately calculated. The equilibrium positions as well as the spectroscopic constants and the vibrational levels are reported. By our analysis, the ^3∏ state, of which the dissociation asymptote is Cd（^1S） ＋ Se（^3p）, is identified as a ground state of CdSe dimer, and the corresponding dissociation energy is estimated to be 0.39eV. However, the first excited state is only 1132.49cm^-1 above the ground state and the ^3∑ state is the highest in the four calculated states.

A High-Accuracy Curve Boundary Recognition Method Based on the Lattice Boltzmann Method and Immersed Moving Boundary Method

Applying numerical simulation technology to investigate fluid-solid interaction involving complex curved bound-aries is vital in aircraft design,ocean,and construction engineering.However,current methods such as Lattice Boltzmann(LBM)and the immersion boundary method based on solid ratio(IMB)have limitations in identifying custom curved boundaries.Meanwhile,IBM based on velocity correction(IBM-VC)suffers from inaccuracies and numerical instability.Therefore,this study introduces a high-accuracy curve boundary recognition method(IMB-CB),which identifies boundary nodes by moving the search box,and corrects the weighting function in LBM by calculating the solid ratio of the boundary nodes,achieving accurate recognition of custom curve boundaries.In addition,curve boundary image and dot methods are utilized to verify IMB-CB.The findings revealed that IMB-CB can accurately identify the boundary,showing an error of less than 1.8%with 500 lattices.Also,the flow in the custom curve boundary and aerodynamic characteristics of the NACA0012 airfoil are calculated and compared to IBM-VC.Results showed that IMB-CB yields lower lift and drag coefficient errors than IBM-VC,with a 1.45%drag coefficient error.In addition,the characteristic curve of IMB-CB is very stable,whereas that of IBM-VC is not.For the moving boundary problem,LBM-IMB-CB with discrete element method(DEM)is capable of accurately simulating the physical phenomena of multi-moving particle flow in complex curved pipelines.This research proposes a new curve boundary recognition method,which can significantly promote the stability and accuracy of fluid-solid interaction simulations and thus has huge applications in engineering.

INTERACTION CURVES OF LINEARLY INTENSIFYING POLYMERIC MATERIALS UNDER TENSILE-TORSIONAL STRESS

Theoretical and experimental research has been performed on the interaction curves and stress paths of crystalline polymeric materials PE and POM under tensile-torsional stress with a linearly intensifying model and in terms of the yield points undergoing Von Mises criterion.

Examination of Potential Energy Curves of CFCl by Multi-reference Configuration Interaction Method

We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi- reference configuration interaction/cc-pV（T＋d）Z level with the other two geometric parameters fixed at the state equilibrium conformation. The vertical transition energy, the oscillator strength, the main configuration and the electron transition are also investigated at the same level.

Numerical Investigation of the Unsteady Flow in a Transonic Compressor with Curved Rotors

The unsteady 3D flow fields in a single-stage transonic compressor under designed conditions are simulated numerically to investigate the effects of the curved rotors on the stage performance and the aerodynamic interaction between the blade rows. The results show that, compared to the compressor with unurved rotors, the compressor under scrutiny acquires remarkable increases in efficiency with significantly reduced amplitudes of the time-dependent fluctuation. The amplitude of the pressure fluctuation around the stator leading edge decreases at both endwalls, but increases at the mid-span in the curved rotors. The pressure fluctuation near the stator leading edge, therefore, becomes more uniform in the radial direction of this compressor. Except for the leading edge area, the pressure fluctuatinn amplitude declines remarkably in the tip region of stator surface downstream of the curved rotor, but hardly changes in the middle and at the hub.

Improved Nonlinear Equation Method for Numerical Prediction of Jominy End-Quench Curves

Without considering the effects of alloying interaction on the Jominy end-quench curves, the prediction resuits obtained by YU Bai-hai＇s nonlinear equation method for multi-alloying steels were different from those experimental ones reported in literature. Some alloying elements have marked influence on Jominy end-quench curves of steels. An improved mathematical model for simulating the Jominy end-quench curves is proposed by introducing a parameter named alloying interactions equivalent （Le）. With the improved model, the Jominy end-quench curves of steels so obtained agree very well with the experimental ones.

Dynamic p-y curves for vertical and batter pile groups in liquefied sand

In this study,centrifuge model tests of vertical and batter pile groups in liquefied sand were conducted on a centrifuge shaking table.The dynamic p-y curves for these pile groups before and during sand liquefaction were obtained from calculations based on test data.The results confirm that liquefaction contributes to a reduction in the energy consumption of pile foundations,with the degradation effect being more pronounced for batter pile groups.At shallow depths,the difference in the backbone gradients of the p-y curves after liquefaction for vertical and batter pile groups indicates that the lateral stiffness of a batter pile group is greater than that of a vertical pile group.As shaking intensity increases,the lateral stiffness of a vertical pile group increases with depth during the late stage of sand liquefaction.However,the lateral stiffness of a batter pile group during liquefaction does not vary with depth.The results of this study provide a reference for the seismic design of vertical and batter pile groups in liquefied soil.

Local buckling of thin plate on tensionless elastic foundations under interactive uniaxial compression and shear

This paper uses a mathematical method to develop an analytical solution to the local buckling behaviour of long rectangular plates resting on tensionless elastic Winkler foundations and under combined uniform longitudinal uniaxial compressive and uniform in-plane shear loads. Fitted formulas are derived for plates with clamped edges and simplified supported edges. Two examples are given to demonstrate the application of the current method： one is a plate on tensionless spring foundations and the other is the contact between the steel sheet and elastic solid foundation. Finite element （FE） analysis is also conducted to validate the analytical results. Good agreement is obtained between the current method and FE analysis.

First-order reversal curves of magnetic recording tapes

The interaction and its variation between magnetic grains in two kinds of magnetic recording tapes are investigated by first-order reversal curves （FORC） and the 5M method. The composition and microstructure of the samples are characterised by x-ray diffraction and scanning electron microscope. The FORC diagram can provide more accurate information of the interaction and its variation, but the 5M curves cannot. The positive interaction field and the large variation of the interaction field have opposite effects on the δM curve.

Accurate calculation of the potential energy curve and spectroscopic parameters of X^2Σ^+ state of ^(12)Mg^1H

High level calculations on the ground state of 12Mg1H molecule have been performed using multi-reference configuration interaction （MRCI） method with the Davidson modification. The core-valence correlation and scalar relativistic corrections are included into the present calculations at the same time. The potential energy curve （PEC） of the ground state, all of the vibrational levels and spectroscopic parameters are fitted. The results show that the levels and spectroscopic parameters are in good agreement with the available experimental data. The analytical potential energy function （APEF） is also deduced from the calculated PEC using the Murrell-Sorbie （M-S） potential function. The present results can provide a helpful reference for the future spectroscopic experiments or dynamical calculations of the molecule.

Potential energy curves and spectroscopic properties of X^2Σ^+ and A^2Π states of ^(13)C^(14)N

The potential energy curves （PECs） of X2∑ and A2П states of the CN molecule have been calculated with the multi- reference configuration interaction method and the aug-cc-pwCVSZ basis set. Based on the PECs, all of the vibrational and rotational levels of the 13C14N molecule are obtained by solving the Schrrdinger equation of the molecular nuclear motion. The spectroscopic parameters are determined by fitting the Dunham coefficients with the levels. Both the levels and the spectroscopic parameters are in good qualitative agreement with the experimental data available. The analytical potential energy functions are also deduced from the calculated PECs. The present results can provide a helpful reference for future spectroscopy experiments or dynamical calculations of the molecule.

Tensile behaviors of ecological high ductility cementitious composites exposed to interactive freeze-thaw-carbonation and single carbonation

To explore the tensile property parameters in the structural design of bridge deck link slabs made by ecological high ductility cementitious composites (Eco-HDCC), the tensile properties of Eco-HDCC exposed to interactive freeze-thaw-carbonation cycles and single carbonation cycles were studied. The carbonation front of Eco-HDCC was determined by X-ray diffraction and differential scanning calorimetry-thermal gravimetric methods. Results indicate that the carbonation front of Eco-HDCC after interaction tests is deeper than that of Eco-HDCC after single carbonation tests. In addition, the ultimate tensile strength for Eco-HDCC shows an increasing trend after the interaction of 1 to 5 cycles compared with that of virgin specimens, while the ultimate tensile strength decreases after the interaction of 10 to 15 cycles. For single carbonation tests, the ultimate tensile strength of Eco-HDCC increases as cycles increase. After being subjected to interaction and single carbonation environments, both the ultimate tensile strain and tensile strain energy of Eco-HDCC decrease as cycles increase, and the decrease degrees of Eco-HDCC after interaction cycles are larger than those of Eco-HDCC after single carbonation. For general consideration, the tensile stress-strain relationship of Eco-HDCC after the interaction of 15 cycles can be adopted in the design of bridge deck link slabs for the purpose of safety.

Potential energy curve study on the ^3Π electronic states of GaX （X=F, Cl, and Br） molecules

The potential energy curves （PECs） of the 3Π states of GaX （X=F, Cl, and Br） molecules are calculated using the multireference configuration interaction method with a large contracted basis set aug-cc-pV5Z. The PECs are accurately fitted to analytical potential energy functions （APEFs） using the Murrell–Sorbie potential function. The spectroscopic parameters for the states are determined using the obtained APEFs, and compared with the theoretical and experimental data available presently in the literature.

UNSTEADY INTERACTION OF SHOCK WAVE DIFFRACTING AROUND A CIRCULAR CYLINDER IN AIR

The reflection and diffraction of a planar shock wave around a circular cylinder are a typical problem of the complex nonlinear shock wave phenomena in literature.It has long been studied experimentally,analytically as well as numerically.Takayama in 1987 obtained clear experimental pictures ofisopycnics in shock tube under the condi- tion that the impinging shock wave propagates as far as 3 diameters away from the cylinder.To know more complete- ly the whole unsteady process,it is desirable to get experimental results in a region which is more than 10 diameters away from the cylinder.This is what has been done in this paper by using the pulsed laser holographic interferometry for several shock Mach numbers of the impinging shock. Results for several moments are shown,giving more know- ledge about the whole unsteady flow field.This is useful for a reliable and complete understanding of the changing force acting on the cylinder,and provides interesting data to check the performance of many recently developed high resolution numerical methods for unsteady shock wave calculation.

Interaction function of coupled bursting neurons

The interaction functions of electrically coupled Hindmarsh–Rose（HR） neurons for different firing patterns are investigated in this paper.By applying the phase reduction technique,the phase response curve（PRC） of the spiking neuron and burst phase response curve（BPRC） of the bursting neuron are derived.Then the interaction function of two coupled neurons can be calculated numerically according to the PRC（or BPRC） and the voltage time course of the neurons.Results show that the BPRC is more and more complicated with the increase of the spike number within a burst,and the curve of the interaction function oscillates more and more frequently with it.However,two certain things are unchanged：Φ = 0,which corresponds to the in-phase synchronization state,is always the stable equilibrium,while the anti-phase synchronization state with Φ = 0.5 is an unstable equilibrium.

STUDY ON DYNAMIC CURVING BEHAVIOR OF TILTING PASSENGER CARS

By using tilting carbodies, train can negotiate at a higher speed withoutreducing the passenger's ride quality. This is a good method to allow a significant increase inspeed at existing track to improve the railway transportation capability, and to enhance thecompetition ability of railways with other transportation systems. With the increase of the curvenegotiation speed, the wheel-rail lateral forces and wheel-rail wear of the tilting train willincrease. The self-steering radial bogie is an effective way to solve the problem. The dynamic modelof the tilting passenger car with self-steering bogies is established in detail, and the curvingperformance of the car is investigated.

Peculiar features of the interaction potential between hydrogen and antihydrogen at intermediate separations

This paper evaluates the interaction potential between a hydrogen and an antihydrogen using the second-order perturbation theory within the framework of the four-body system in a separable two-body basis. It finds that the H-H interaction potential possesses the peculiar features of a shallow local minimum located around interatomic separations of r ～ 6a.u. and a barrier rising at τ ≤5a.u.

Multi-reference configuration-interaction calculations on multiply charged ions of carbon monosulfide

The potential energy curves for neutrals and multiply charged ions of carbon monosulfide are computed with highly correlated multi-reference configuration interaction wavefunctions.The correlations of inner-shell electrons with the scalar relativistic effects are included in the present computations.The spectroscopic constants,dissociation energies,ionization energies for ground and low-lying excited states together with corresponding electronic configurations of ions are obtained,and a good agreement between the present work and existing experiments is found.No theoretical evidence is found for the adiabatically stable CSq＋（q〉2） ions according to the present ab initio calculations.The calculated values for 1st-6th ionization energies are 11.25,32.66,64.82,106.25,159.75,and 224.64 eV,respectively.The kinetic energy release data of fragments are provided by the present work for further experimental comparisons.

Mechanism analysis of radiation generated by the beam-plasma interaction in a vacuum diode

When we were studying the vacuum switch,we found that the vacuum diode can radiate a broadband microwave.The vacuum diode is comprised of a cathode with a trigger device and planar anode,there is not a metallic bellows waveguide structure in this device,so the radiation mechanism of the vacuum diode is different from the plasma filled microwave device.It is hard to completely imitate the theory of the plasma filled microwave device.This paper analyzes the breakdown process of the vacuum diode,establishes the mathematical model of the radiating microwave from the vacuum diode.Based on the analysis of the dispersion relation in the form of a refractive index,the electromagnetic waves generated in the vacuum diode will resonate.The included angle between the direction of the electromagnetic radiation and the initial motion direction of electron beam is 45 degrees.The paper isolates the electrostatic effect from the beam-plasma interaction when the electromagnetic radiation occurs.According to above analyses,the dispersion relations of radiation are obtained by solving the wave equation.The dispersion curves are also obtained based on the theoretical dispersion relations.The theoretical dispersion curves are consistent with the actual measurement time-frequency maps of the radiation.Theoretical deduction and experiments indicate that the reason for microwave radiating from the vacuum diode can be well explained by the interaction of the electron beam and magnetized plasma.

Cyclic testing of moment-shear force interaction in reinforced concrete shear wall substructures

Previous quasi-static cyclic tests of shear walls,which routinely used an incremental lateral displacement test protocol with a constant axial load,failed to reflect the character of moment-shear force interaction of prototype buildings.To study the effect of the moment-shear force interaction on the seismic performance of shear walls,three identical 2-story shear wall specimens with different loading patterns were constructed at 1/2 scale,to represent the lower portion of an 11-story high-rise building,and were tested under reversed cyclic loads.The axial force,shear force and bending moment were simultaneously applied to simulate the effects of gravity loads and earthquake excitations on the prototype.The axial force and bending moment delivered from the upper structure were applied to the top of the specimens by two vertical actuators,and the shear force was applied to the specimens by two horizontal actuators.A mixed force-displacement control test program was adopted to ensure that the bending moment and the lateral shear were increased proportionally.The experimental results show that the moment-shear force interaction had a significant effect on the failure pattern,hysteretic characteristics,ductility and energy dissipation of the specimens.It is recommended that moment-shear force interaction should be considered in the loading condition of RC shear wall substructures cyclic tests.