Spectroscopic investigation of light strange S=-1 Λ and Σ and S=-2 Ξ baryons

The present study is dedicated to light-strange Δ with strangeness S=-1 and isospin I=0,E with S=-1 and I=1,and Ξ baryon with S=-2 and I=1/2. In this study,the hypercentral constituent quark model with linear confining potential has been employed along with a first order correction term to obtain the resonance masses up to approximately 4 GeV.The calculated states include 1 S-5 S,1 P-4 P,1 D-3 D,1 F-2 F,and 1 G(in a few cases) along with all possible spin-parity assignments.Regge trajectories have been explored for the linearity of the calculated masseJ for(n,M2) and(J,M2).Magnetic moments have been intensively Ltudied for ground Utate spin 1/2 and 3/2, in addition to the configuration mixing of the first negative parity state for Ξ.Lastly,the transition magnetic moments and radiative decay widths have been presented.     

An Accurate Calculation of Potential Energy Curves and Transition Dipole Moment for Low-Lying Electronic States of CO

In this paper, potential energy curves for the X 1 Σ+ , a3 Π, a′3 Σ+ , d3 , A1 Π and I 1 Σ states of CO have been calculated using complete active space self-consistent field and multi-reference configuration interaction methods. The calculations have been performed at 108 nuclear separations from 0.7 to 4.0 A by the aug-cc-PV5Z basis set. Spectroscopic constants for the six low-lying electronic states are found in good agreement with experimental data. The vibrational states of the X1Σ+ and A1Π states are also calculated, which are reliable and accurate by comparison with the experimental data and the other theoretical values. The transition dipole moment (TDM) shows that the TDM of the two states (X1Σ + A1Π) are reduced strongly with increase of bond length.     

Theoretical study on the band structure and optical properties of 4H-SiC

We have studied the band structure and optical properties of 4H-SiC by using a full potential linearized augmented plane waves (FPLAPW) method. The density of states (DOS) and band structure are presented. The imaginary part of the dielectric function has been obtained directly from the band structure calculation. With band gap correction, the real part of the dielectric function has been derived from the imaginary part by the Kramers－Kronig (KK) dispersion relationship. The values of reflectivity for normal incidence as a function of photon energy have also been calculated. We found the theoretical results are in good agreement with the experimental data.     

Configuration interaction calculations on the spectroscopic and transition properties of magnesium chloride

The potential energy curves(PECs) of 14 Λ–S states for magnesium chloride(Mg Cl) have been calculated by using multi-reference configuration interaction method with Davidson correction(MRCI + Q). The core-valence correlation(CV), scalar relativistic effect, and spin–orbit coupling(SOC) effect are considered in the electronic structure computations.The spectroscopic constants of X~2Σ~+ and A ~2Π states have been obtained, which are in good agreement with the existing theoretical and experimental results. Furthermore, other higher electronic states are also characterized. The permanent dipole moments(PDMs) of Λ–S states and the spinorbit(SO) matrix elements between Λ–S states are also computed. The results indicate that the abrupt changes of PDMs and the SO matrix elements are attributed to the avoided crossing between the states with the same symmetry. The SOC effect is taken into account with Breit–Pauli operator, which makes the 14Λ–S states split into 30 ? states, and leads to a double-well potential of the ? =(3)1/2 state. The energy splitting for the A2Π is calculated to be 53.61 cm~(-1) and in good agreement with the experimental result 54.47 cm~(-1). The transition dipole moments(TDMs), Franck–Condon factors(FCFs), and the corresponding radiative lifetimes of the selected transitions from excited ? states to the ground state X~2Σ + 1/2 have been reported. The computed radiative lifetimes τν of low-lying excites ? states are all on the order of 10 ns. Finally, the feasibility of laser cooling of Mg Cl molecule has been analyzed.     

Exact solution to the one-dimensional Dirac equation of linear potential

In this paper the one-dimensional Dirac equation with linear potential has been solved by the method of canonical transformation. The bound-state wavefunctions and the corresponding energy spectrum have been obtained for all bound states.     

Potential energy curves and spectroscopic properties of X2∑ and A2П states of 13C14N

The potential energy curves(PECs) of X2+Σand A2Π states of the CN molecule have been calculated with the multireference configuration interaction method and the aug-cc-pwCV5Z basis set. Based on the PECs, all of the vibrational and rotational levels of the13C14N molecule are obtained by solving the Schro¨dinger 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.     

Extreme ultraviolet and soft x-ray spectral lines in Rb ⅩⅩⅨ

An extensive theoretical set of atomic data for Rb XXIX in a wide range with L-shell electron excitations to the M-shell has been reported. We have computed energy levels for the lowest 113 fine structure levels of Rb XXIX. The fully relativistic multiconfigurational Dirac–Fock method(MCDF) within the framework of Dirac–Coulomb Hamiltonian taking quantum electrodynamics(QED) and Breit corrections into account has been adopted for calculations. Radiative data are reported for electric dipole(E1), magnetic dipole(M1), electric quadrupole(E2), and magnetic quadrupole(M2)transitions from the ground level, although calculations have been performed for a much larger number of levels. To assess the accuracy of results, we performed analogous calculations using flexible atomic code(FAC). Comparisons are made with existing available results and a good agreement has been achieved. Most of the wavelengths calculated lie in the soft x-ray(SXR) region. Lifetimes for all 113 levels have also been provided for the first time. Additionally, we have provided the spectra for allowed transitions from n = 2 to n = 3 within the x-ray region and also compared our SXR photon wavelengths with experimentally recognized wavelengths. We hope that our results will be beneficial in fusion plasma research and astrophysical applications.     

Description of mixed symmetry states in ~(96)Ru using IBM-2

We have investigated the properties of low-lying states in ~(96)Ru within the framework of the neutron-proton interacting boson model(IBM-2), with special attention paid to the characteristics of the mixed symmetry states. By considering the relative energy of d proton boson to be different from that of neutron boson, the level energies and M1, E2 transition strengths have been calculated. The IBM-2 calculation is consistent with the experimental data of ~(96)Ru both quantitatively and qualitatively.Particularly, the strong M1 transition between the 4_2~+ and 4_1~+ states has been reproduced nicely. The calculated results show that the M1 transition strength of B(M1, 4_2~+→ 4_1+) in ~(96)Ru can be described successfully by the IBM-2.     

The atomic structure and the properties of ununbium (<Emphasis Type="Italic">Z</Emphasis> = 112) and Mercury (<Emphasis Type="Italic">Z</Emphasis> = 80)

A super heavy element Uub (Z = 112) has been studied theoretically in conjunction with rela-tivistic effects and the effects of electron correlations. The atomic structure and the oscillator strengths of low-lying levels have been calculated, and the ground states have also been determined for the singly and doubly charged ions. The influence of relativity and correlation effects to the atomic properties of such a super heavy element has been investigated in detail. The results have been compared with the properties of an element Hg. Two energy levels at wave numbers 64470 and 94392 are suggested to be of good candidates for experimental observations.     

The molecular structure and the analytical potential energy function of S2^- and S3^-

In this paper, the equilibrium geometry, harmonic frequency and dissociation energy of S2^- and S3^- have been calculated at QCISD/6-311＋＋G（3d2f） and B3P86/6-311＋＋G（3d2f） level. The S2^- ground state is of 2IIg, the S3^- ground state is of 2B1 and S3^- has a bent （C2v） structure with an angle of 115.65° The results are in good agreement with these reported in other literature. For S3^- ion, the vibration frequencies and the force constants have also been calculated. Base on the general principles of microscopic reversibility, the dissociation limits has been deduced. The Murrell-Sorbie potential energy function for S2^- has been derived according to the ab initio data through the least- squares fitting. The force constants and spectroscopic data for S2^- have been calculated, then compared with other theoretical data. The analytical potential energy function of S3^- have been obtained based on the many-body expansion theory. The structure and energy can correctly reappear on the potential surface.     

A new measurement method for electrode gain in an orthogonally symmetric beam position monitor

The new beam position monitor (BPM) system of the injector at the upgrade project of the Hefei Light Source (HLS Ⅱ) has 19 stripline beam position monitors. Most consist of four orthogonally symmetric stripline electrodes. Differences in electronic gain and mismachining tolerance can cause changes in the beam response of the BPM electrodes. This variation will couple the two measured horizontal positions, resulting in measuring error. To alleviate this effect, a new technique to measure the relative response of the four electrodes has been developed. It is independent of the beam charge, and the related coefficient can be calculated theoretically. The effect of electrode coupling on this technique is analyzed. The calibration data is used to fit the gain for all 19 injector beam position monitors. The results show the standard deviation of the distribution of measured gains is about 5%.     

Formation Mechanism and Binding Energy for Regular Tetrahedral Structure of Li4

The formation mechanism for the regular tetrahedral structure of Li4 cluster is proposed. The curve of the total energy versus the separation R between the two nuclei has been calculated by using the method of Gou‘s modified arrangement channel quantum mechanics (MACQM). The result shows that the curve has a minimal energy of-29.8279 a.u. at R=14.50 a0. When R approaches infinity the total energy of four lithium atoms has the value of-29.7121 a.u. So the binding energy of Li4 with respect to four lithium atoms is the difference of 0.1158 a.u.for the above two energy values. Therefore the binding energy per atom for Li4 is 0.029 a.u., or 0.7878 eV, which is greater than the binding energy per atom of 0.453 eV for Li2, the binding energy pcr atom of 0.494 eV for Li3 and the binding energy per atom of 0.632 eV for Li5 calculated previously by us. This means that the Li4 cluster may be formed stably in a regular tetrahedral structure of side length R=14.50 a0 with a greater binding energy.     

Electron Impact Excitations and Linear Polarization for 1s2 1S0-1s2p3,1P1 Lines of Fe24＋ Ions under Screened Coulomb Interactions

Electron impact excitation cross sections from the ground state to the individual magnetic sublevels of 1s2p 3＇1P1 states in high-temperature dense plasmas are calculated for highly charged He-like Fe24＋ ions by using a fully relativistic distorted-wave method. The Debye-Huckel screening model is used to screen the projectile electron from the nucleus and target electrons. The linear polarization degrees for these lines are obtained. It is found that the cross sections at all incident energies decrease with the increase of the screening for these excitations. The influence of screening on linear polarization degrees of the 1P1 line is very small. The linear polarization degrees of aP1 line decrease sharply at low incident energy with the increase of the screening.     

Structural, Spectroscopic and Vibrational Properties for Low-Lying Electronic States of LiCl

A multireference configuration interaction(MRCI) study has been carried out on the LiCl molecule. The potential energy has been calculated over a wide range of internuclear separation for the 21 low-lying electronic states of the LiCl molecule dissociating into Li(2S,2P,3S)+Cl(2P). The(4)1Σ+,(3)1Π, 1-33Σ+, 1-33Π,1,3,1,3Σ,(5)1Σ+,(4)3Σ+,(4)1Π,(4)3Π excited states are studied for the first time in theory. Molecular spectroscopic constants(Re, De,ωe, ωeχe, Be and αe) have been derived for the 9 bound states(X1Σ+,(3)1Σ+,(2)3Σ+,1,3,1,3Σ,(4)1Π,(4)3Π) with a regular shape, and the spectroscopic constants of ground states X1Σ+are in good agreement with available experimental and theoretical values. The relative diferences between experimental values and our values for Re, De, ωe, ωeχe, Be andαe are 1.02%, 0.60%, 1.72%, 9.46%, 2.0%, and 0.75%, respectively. Moreover, vibrational levels of 9 bound states, which have not been investigated experimentally, are computed.     

Theoretical calculation of kerma coefficients for n+16O reaction below 30 MeV

On the basis of the light nuclear reaction model, a new kerma coefficient formula has been developed. In terms of the analysis for n＋^16O reactions below 30 MeV, the average energies of all kinds of the emitted particles are presented. The calculated partial kerma coefficients agree well with the existing experimental data. The discrepancies of the total kerma coefficients between the calculation and the measurement are analyzed in detail.     

Low-lying states and isospin excitation in the Ge isotopes

The level structure of ^64-70Ge isotopes has been studied within the framework of the interacting boson model-3（IBM-3） . The symmetry character in the proton and neutron degrees of freedom of the energy levels has been investigated. The isospin excitation states（T 〉 Tz） have been assigned for the ^64Ge（N = Z） nucleus. Some intruder states in these nuclei have been suggested. The calculated energy levels and transition probabilities are in good agreement with recent experimental data. The study indicates that the Ge isotopes are in transition from γ-unstable to vibrational.     

Description of the critical point symmetry in ~(124)Te by IBM-2

Based on the neutron and proton degrees of freedom, low-lying energy levels, E2, M1, and E0 transition strengths of nucleus ~(124)Te have been calculated by the neutron-proton interacting boson model. The calculated results are reasonably consistent with the experimental data. By comparing the key observables of the states at the critical point of U_(πv)(5)-O_(πv)(6) transition with the experimental data and calculated results, we show that the ~(124)Te is a possible nucleus at the critical point of the second-order phase transition from vibration to unstable rotation, and such a critical point exhibits slight triaxial rotation. The 0_2~+ state of ~(124)Te can be interpreted as the lowest state of the first-excited family of the intrinsic levels in the critical point symmetry.     

Exotic states with QQ■ configuration

In the framework of a non-relativistic quark model, we have calculated the masses of the QQ■(Q = c, b, s and ■=■,■,■) tetraquark states. Using the linear and quadratic confinement potentials inside a Cornell-type potential along with all possible spin and color configurations, the Schr?dinger equation masses of these tetraquark states have been calculated.Based on our numerical analysis, linear confinement and quadratic confinement produce acceptable results. Models that use linear confinement e...     

MRCI study of spectroscopic and molecular properties of X1Σg+ and A1Πu electronic states of the C2 radical

The potential energy curves (PECs) of X1Σ+g and A1Πu electronic states of the C2 radical have been studied using the full valence complete active space self-consistent field (CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the aug-cc-pV6Z basis set for internuclear separations from 0.08 nm to 1.66 nm. With these PECs of the C2 radical,the spectroscopic parameters of three isotopologues ( 12C2 ,12C13C and 13C2 ) have been determined. Compared in detail with previous studies reported in the literature,excellent agreement has been found. The complete vibrational levels G(υ),inertial rotation constants B υ and centrifugal distortion constants D υ for the 12C2 ,12C13C and 13C2 isotopologues have been calculated for the first time for the X1Σ+g and A1Πu electronic states when the rotational quantum number J equals zero. The results are in excellent agreement with previous experimental data in the literature,which shows that the presented molecular constants in this paper are reliable and accurate.