Ab initio calculation of the ground and first excited states of the lithium dimer

Based on a high level ab initio calculation which is carried out with the multireference configuration interaction method under the aug-cc-pVXZ (AVXZ) basis sets, X=T, Q, 5, the accurate potential energy curves (PECs) of the ground state ${\rm{X}}{}^{{\rm{1}}}{\rm{\Sigma }}_{g}^{+}$ and the first excited state ${\rm{A}}{}^{{\rm{1}}}{\rm{\Sigma }}_{u}^{+}$ of Li₂ are constructed. By fitting the ab initio potential energy points with the Murrell–Sorbie potential function, the analytic potential energy functions (APEFs) are obtained. The molecular bond length at the equilibrium (R_e), the potential well depth (D_e), and the spectroscopic constants (B_e, ω_e, α_e, and ω_eχ_e) for the ${\rm{X}}{}^{{\rm{1}}}{\rm{\Sigma }}_{g}^{+}$ state and the ${\rm{A}}{}^{{\rm{1}}}{\rm{\Sigma }}_{u}^{+}$ state are deduced from the APEFs. The vibrational energy levels of the two electronic states are obtained by solving the time-independent Schrödinger equation with the Fourier grid Hamiltonian method. All the spectroscopic constants and the vibrational levels agree well with the experimental results. The Franck–Condon factors (FCFs) corresponding to the transitions from the vibrational level (v′=0) of the ground state to the vibrational levels (v″=0–74) of the first excited state have been calculated. The FCF for the vibronic transition of ${\rm{A}}{}^{{\rm{1}}}{\rm{\Sigma }}_{u}^{+}$(v″=0) ←${\rm{X}}{}^{{\rm{1}}}{\rm{\Sigma }}_{g}^{+}$(v′=0) is the strongest. These PECs and corresponding spectroscopic constants provide reliable theoretical references to both the spectroscopic and the molecular dynamic studies of the Li₂ dimer.     

Shape coexistence in 76Se within the neutron–proton interacting boson model

We have investigated the low-lying energy spectrum and electromagnetic transition strengths in even–even ⁷⁶Se using the proton–neutron interacting boson model (IBM-2). The theoretical calculation for the energy levels and E2 and M1 transition strengths is in good agreement with the experimental data. Specifically, the excitation energy and E2 transition of ${0}_{2}^{+}$ state, which is intimately associated with shape coexistence, can be accurately reproduced. The analysis on low-lying states and the key structure indicators R₁, R₂, R₃ and R₄ and M1 transitions indicates that there is a coexistence between spherical shape and γ-soft shape in ⁷⁶Se.     

Pure annihilation decays of B_s~0→a_0~+a_0~- and B_d~0→K_0~(*+)K_0~(*-) in the PQCD approach

We study the CP-averaged branching fractions and the CP-violating asymmetries in the pure annihilation decays ofB _s~0→a_0~+a _0~-andB _d~0→K_0~(*+)K_0~(*-),where a_0[K_0~*]denotes the scalar a_0(980) and a_0(1450)[K_0~*(800)(ork)and K_0~*(1430)],with the perturbative QCD factorization approach under the assumption of two-quark structure for the a_0and K_0~*states.The numerical results show that the branching ratios of theB _d~0→K_0~(*+)K_0~(*-)decays are in the order of 10~(-6),while the decay rates of theB_s~0→a_0~+a _0~-modes are in the order of 10~(-5).In light of the measured modes with the same quark components in the pseudoscalar sector,namely,B _d~0→K~+K~-and B_s~0→p p~(+-),the predictions for the considered decay modes in this work are expected to be measured at the Large Hadron Collider beauty and/or Belle-Ⅱ experiments in the (near) future.Meanwhile,it is of great interest to find that the twist-3 distribution amplitudes φ~S and φ~T with inclusion of the Gegenbauer polynomials for the scalar a_0(1450) and K_0~*(1430)states in scenario2 contribute slightly to the branching ratios while significantly to the CP violations in the B_d~0→K_0~*(14 30)~+K_0*(14 30)~-and B_s~0→a_0(1450)~+a_0(1450)~-decays,which indicates that,compared to the asymptotic φ~Sand φ~T,these Gegenbauer polynomials could change the strong phases evidently in these pure annihilation decay channels.These predictions await for the future confirmation experimentally,which could further provide useful information to help explore the inner structure of the scalars and shed light on the annihilation decay mechanism.     

Quantum numbers of the pentaquark states ${{\rm{P}}}_{{\rm{c}}}^{+}$ via symmetry analysis

We investigate the quantum numbers of the pentaquark states ${{\rm{P}}}_{{\rm{c}}}^{+}$, which are composed of 4 (three flavors) quarks and an antiquark, by analyzing their inherent nodal structure in this paper. Assuming that the four quarks form a tetrahedron or a square, and the antiquark is at the ground state, we determine the nodeless structure of the states with orbital angular moment L≤3, and in turn, the accessible low-lying states. Since the inherent nodal structure depends only on the inherent geometric symmetry, we propose the quantum numbers J^P of the low-lying pentaquark states ${{\rm{P}}}_{c}^{+}$ may be ${\tfrac{3}{2}}^{-}$, ${\tfrac{5}{2}}^{-}$, ${\tfrac{3}{2}}^{+}$and ${\tfrac{5}{2}}^{+}$, independent of dynamical models.     

Scalar one-loop four-point integral with one massless vertex in loop regularization

The scalar one-loop four-point function with one massless vertex is evaluated analytically by employing the loop regularization method. According to the method, a characteristic scale μ_s is introduced to regularize the divergent integrals. The infrared divergent parts, which take the form of ln~2(λ~2/μ_s~2)and ln(λ~2/μ_s~2)as μ_s→ 0 where λ is a constant and expressed in terms of masses and Mandelstam variables, and the infrared stable parts are well separated. The result is shown explicitly via 44 dilogarithms in the kinematic sector in which our evaluation is valid.     

Valley-resolved transport in zigzag graphene nanoribbon junctions

Applying the transfer matrix and Green's function methods, we study the valley-resolved transport properties of zigzag graphene nanoribbon (ZGNR) junctions. The width of the left and right ZGNRs are N_L and N_R, and N_L ≥ N_R. The step/dip positions of the conductance G, the intravalley transmission coefficients (T_KK and ${T}_{{K}^{{\prime} }{K}^{{\prime} }}$), and the valley polarization efficiency ${P}_{{{KK}}^{{\prime} }}$ correspond to the subband edges of the right/left ZGNR that are controlled by N_R/N_L. The intervalley transmission coefficients (${T}_{{{KK}}^{{\prime} }}$ and ${T}_{{K}^{{\prime} }K}$) exhibit peaks at most of the subband edge of the left and right ZGNRs. In the bulk gap of the right ZGNR, ${T}_{{{KK}}^{{\prime} }}$ $={T}_{{K}^{{\prime} }K}$=0, and ${P}_{{{KK}}^{{\prime} }}$ = ±1, the valley polarization is well preserved. As N_R increases, the energy region for ${P}_{{{KK}}^{{\prime} }}$ = ±1 decreases. When N_L is fixed and N_R decreases, G, T_KK, ${T}_{{K}^{{\prime} }{K}^{{\prime} }}$ and ${P}_{{{KK}}^{{\prime} }}$ exhibit more and more dips, and the peaks of ${T}_{{{KK}}^{{\prime} }}$ (${T}_{{K}^{{\prime} }K}$) become more and more high, especially when (N_L − N_R)/2 is odd. These characters are quite useful for manipulating the valley dependent transport properties of carriers in ZGNR junctions by modulating N_L or N_R, and our results are helpful to the design of valleytronics based on ZGNR junctions.     

Spectroscopic study of B2Σ+–X1 2Π1/2 transition of electron electric dipole moment candidate PbF

PbF, a valuable candidate for measuring the electron electric dipole moment (eEDM), is of great significance in measuring its spectrum and deriving its molecular constants in experiment. In the present work, the rovibronic spectrum of the B$^{2}{\Sigma }^{+}$-X$_{1}^{\, 2}{\Pi }_{1/2}$ transition of PbF in a wavelength range of 260 nm-285 nm is studied by the laser ablation/laser induced fluorescence method. The molecular parameters of the X$_{1}^{\, 2}{\Pi }_{1/2}$ (${v'}=0)$ and B$^{2}{\Sigma }^{+}$ (${v}'=0, 1$) states are derived from the recorded spectra of the (0, 0) and (1, 0) bands of the B$^{2}{\Sigma }^{+}$-X$_{1}^{\, 2}{\Pi }_{1/2}$ transition. Also, the Franck-Condon factors (FCFs) of the transitions between the B$^{2}{\Sigma }^{+}$ and X$_{1}^{\, 2}{\Pi }_{1/2}$ states are calculated by the RKR/LEVEL method and the Morse potential method, respectively.     

Preferential attachment network model with aging and initial attractiveness

In this paper, we generalize the growing network model with preferential attachment for new links to simultaneously include aging and initial attractiveness of nodes. The network evolves with the addition of a new node per unit time, and each new node has m new links that with probability Π_i are connected to nodes i already present in the network. In our model, the preferential attachment probability Π_i is proportional not only to k_i + A, the sum of the old node i's degree k_i and its initial attractiveness A, but also to the aging factor ${\tau }_{i}^{-\alpha }$, where τ_i is the age of the old node i. That is, ${{\rm{\Pi }}}_{i}\propto ({k}_{i}+A){\tau }_{i}^{-\alpha }$. Based on the continuum approximation, we present a mean-field analysis that predicts the degree dynamics of the network structure. We show that depending on the aging parameter α two different network topologies can emerge. For α < 1, the network exhibits scaling behavior with a power-law degree distribution P(k) ∝ k^−γ for large k where the scaling exponent γ increases with the aging parameter α and is linearly correlated with the ratio A/m. Moreover, the average degree k(t_i, t) at time t for any node i that is added into the network at time t_i scales as $k({t}_{i},t)\propto {t}_{i}^{-\beta }$ where 1/β is a linear function of A/m. For α > 1, such scaling behavior disappears and the degree distribution is exponential.     

Relativistic calculations on the transition electric dipole moments and radiative lifetimes of the spin-forbidden transitions in the antimony hydride molecule

Calculations on the spectroscopic constants and transition properties of the first three states (${\rm a}^{1}\Delta $, ${\rm b}^{1}\Sigma^{+}$, and X$^{3}\Sigma^-$) of the SbH molecule were performed under the relativistic framework using the exact two-component Hamiltonian (X2C). The potential energy curves in the Franck-Condon region were computed and compared with the previous values. Furthermore, the transition dipole moments for the weak spin-forbidden transitions (${\rm b}0^{+}$-X$_{1}0^{+}$, ${\rm b}0^{+}$-X$_{2}$1, X$_{1}0^{+}$-X$_{2}$1, and X$_{2}$1-${\rm a}$2) were reported. The spontaneous radiative lifetime of the ${\rm b}^{1}\Sigma^{+}$ ($\upsilon '=0$) state was calculated as 163.5 $\pm$ 7.5 μs, which is in reasonable agreement with the latest experimental value of 173 $\pm$ 3 μs. The spontaneous radiative lifetimes of the X$_{2}$1 ($\upsilon '=0$) state and the ${\rm a}$2 ($\upsilon '=0$) state were calculated to be 48.6 s and $\sim 8 $ ms, respectively. Our study is expected to be a benchmark transition property computation for comparison with other theoretical and experimental results. The datasets presented in this paper, including the transition dipole moments, are openly available at https://dx.doi.org/10.11922/sciencedb.j00113.00018.     

Eigen microstates and their evolutions in complex systems

Emergence refers to the existence or formation of collective behaviors in complex systems. Here,we develop a theoretical framework based on the eigen microstate theory to analyze the emerging phenomena and dynamic evolution of complex system. In this framework, the statistical ensemble composed of M microstates of a complex system with N agents is defined by the normalized N × M matrix A, whose columns represent microstates and order of row is consist with the time. The ensemble matrix A can be decomposed as ■, where r= min(N,M), eigenvalue σIbehaves as the probability amplitude of the eigen microstate U_I so that ■ and U_I evolves following V_I. In a disorder complex system, there is no dominant eigenvalue and eigen microstate. When a probability amplitude σIbecomes finite in the thermodynamic limit, there is a condensation of the eigen microstate UIin analogy to the Bose–Einstein condensation of Bose gases. This indicates the emergence of U_I and a phase transition in complex system. Our framework has been applied successfully to equilibrium threedimensional Ising model, climate system and stock markets. We anticipate that our eigen microstate method can be used to study non-equilibrium complex systems with unknown orderparameters, such as phase transitions of collective motion and tipping points in climate systems and ecosystems.     

Covalent hadronic molecules induced by shared light quarks

After examining Feynman diagrams corresponding to the ${\bar{D}}^{(* )}{{\rm{\Sigma }}}_{c}^{(* )}$, ${\bar{D}}^{(* )}{{\rm{\Lambda }}}_{c}$, ${D}^{(* )}{\bar{K}}^{* }$, and ${D}^{(* )}{\bar{D}}^{(* )}$ hadronic molecular states, we propose a possible binding mechanism induced by shared light quarks. This mechanism is similar to the covalent bond in chemical molecules induced by shared electrons. We use the method of QCD sum rules to calculate its corresponding light-quark-exchange diagrams, and the obtained results indicate a model-independent hypothesis: the light-quark-exchange interaction is attractive when the shared light quarks are totally antisymmetric so they obey the Pauli principle. We build a toy model with four parameters to formulize this picture and estimate binding energies of some possibly-existing covalent hadronic molecules. A unique feature of this picture is that the binding energies of the (I)J^P = (0)1⁺ $D{\bar{B}}^{* }/{D}^{* }\bar{B}$ hadronic molecules are much larger than those of the (I)J^P = (0)1⁺ ${{DD}}^{* }/\bar{B}{\bar{B}}^{* }$ ones, while the (I)J^P = (1/2)1/2⁺ $\bar{D}{{\rm{\Sigma }}}_{c}/\bar{D}{{\rm{\Sigma }}}_{b}/B{{\rm{\Sigma }}}_{c}/B{{\rm{\Sigma }}}_{b}$ hadronic molecules have similar binding energies.     

Impurity effects of the Λhyperon in the hypernuclear systems ${}_{{\rm{\Lambda }}}^{25}\mathrm{Mg}$ and ${}_{{\rm{\Lambda }}}^{29}\mathrm{Si}$

Based on the beyond-mean-field Skyrme–Hartree–Fock model, impurity effects of the Λhyperon in the hypernuclear systems ${}_{\,{\rm{\Lambda }}}^{25}$ Mg and ${}_{\,{\rm{\Lambda }}}^{29}$ Si are investigated, respectively. Four cases, in which the Λhyperon occupies the single-particle orbitals ${\rm{\Lambda }}$[000]${\tfrac{1}{2}}^{+}$, ${\rm{\Lambda }}$[110]${\tfrac{1}{2}}^{-}$, ${\rm{\Lambda }}$[101]${\tfrac{3}{2}}^{-}$ and ${\rm{\Lambda }}$[101]${\tfrac{1}{2}}^{-}$, are focused. In each case, the potential energy surface and the energy curves projected on certain angular momenta are employed to show the influence of the Λhyperon on the nuclear core. Beside the shrinkage effect that is induced by the Λhyperon occupying the s_Λ orbital, it is found that the Λhyperon on the p_Λ orbital, ${\rm{\Lambda }}$[110]${\tfrac{1}{2}}^{-}$, drives the nuclear core toward a prolate shape, while the ones on the other two p_Λ orbitals, ${\rm{\Lambda }}$[101]${\tfrac{3}{2}}^{-}$ and ${\rm{\Lambda }}$[101]${\tfrac{1}{2}}^{-}$, drive the nuclear core toward an oblate shape. The energy spectra and the corresponding intra-band E2 transition rates for the rotational bands are given as a prediction for future experiments.     

Signals of left-right supersymmetry in e + e − collisions

We study chargino and neutralino pair production at the Next Linear e⁺ e^? Collider in a supersymmetric left-right model. We investigate on- and off-resonance signals via the processes: $e^{+}e^{-}?ghtarrow {?lde chi}_{1}^{+}{?lde chi}_{1}^{-} ?ghtarrow e^{+}e^{-}+{? p}_{? miss}$ and $e^{+}e^{-}?ghtarrow {?lde chi}_{2}^{0}{?lde chi}_{1}^{0} ?ghtarrow e^{+}e^{-}+{? p}_{? miss}$. These reactions could lead to observable signals as they compare with the background signal from W^± -pair production.     

Single-photon quantum router based on asymmetric intercavity couplings

As a special quantum node in a quantum network, the quantum router plays an important role in storing and transferring quantum information. In this paper, we propose a quantum router scheme based on asymmetric intercavity couplings and a three-level Λ-type atomic system. This scheme implements the quantum routing capability very well. It can perfectly transfer quantum information from one quantum channel to another. Compared with the previous quantum routing scheme, our proposed scheme can achieve the transfer rate of single photons from one quantum channel to another quantum channel reaching 100%, the high transfer rate is located in the almost quadrant regions with negative values of the two variables λ_a and λ_b, and their maximum values T_u~b+T_d~b= 1 emerge in the center point λ_a=λ_b=-1. Therefore, it is possibly feasible to efficiently enhance the routing capability of the single photons between two channels by adjusting the inter-resonator couplings, and the asymmetric intercavity coupling provides a new method for achieving high-fidelity quantum routers.     

A new global potential energy surface of the ground state of SiH2+ (X2A1) system and dynamics calculations of the Si+ + H2 (v0 = 2, j0 = 0) → SiH+ + H reaction

A global potential energy surface (PES) of the ground state of SiH$_{2}^{+}$ system is built by using neural network method based on 18223 ab initio points. The topographic properties of PES are presented and compared with previous theoretical and experimental studies. The results indicate that the spectroscopic parameters obtained from the new PES are in good agreement with the experimental data. In order to further verify the validity of the new PES, a test dynamics calculation of the Si$^{+} +$ H$_{2}$ ($v_0 = 2, j_{0} = 0$) $\to $ H $+$ SiH$^{+}$ reaction has been carried out by using the time-dependent wave packet method. The integral cross sections and rate constants are computed for the title reaction. The reasonable dynamical behavior indicates that the newly constructed PES is suitable for relevant dynamics investigations.     

Mono-top signature from stop decay at the HE-LHC

Searching for the top squark(stop)is a key task to test the naturalness of SUSY.Different from stop pair production,single stop production relies on its electroweak properties and can provide some unique signatures.Following the single production process pp→t^~1X(~)1→tX^~1⁰X^~1^-,the top quark has two decay channels:leptonic channel and hadronic channel.In this paper,we probe the observability of these two channels in a simplified minimal supersymmetric standard model scenario.We find that,at the 27 TeV LHC with the integrated luminosity of L=15 ab^-1,mt^-1<1900 GeV andμ<750 GeV can be excluded at 2σthrough the leptonic mono-top channel,while m_t^-1<1200 GeV andμ<350 GeV can be excluded at 2σthrough the hadronic channel.     

Associated production of a light Higgs boson and a chargino pair in the MSSM at linear colliders

In the minimal supersymmetric standard model (MSSM), we study the light Higgs boson radiation off a light-chargino pair in the process at linear colliders with GeV. We analyze cross sections in the regions of the MSSM parameter space where the process cannot proceed via on-shell production and subsequent decay of either heavier charginos or the pseudoscalar Higgs boson A. Cross sections up to a few fb are allowed, according to present experimental limits on the Higgs boson, chargino and sneutrino masses. We also show how a measurement of the production rate could provide a determination of the Higgs boson couplings to charginos.Received: 24 June 2004, Revised: 13 May 2005, Published online: 19 July 2005     

SF_6分子最高占据轨道对称性的判断

量化计算是理论研究分子的重要手段,对于具有高对称群的分子,采用子群计算是常用的方法.分子的电子态或分子轨道等的对称性在子群的表示中会出现重迭,从而不能从子群的结果直接给出电子态或分子轨道对称性的归属.本文以如何判断SF6基态1 A_(1g)的电子组态中最高占据轨道的对称性为例来解决这个问题.针对某些文献中的SF6基态1 A1g的电子组态中,最高占据轨道对称性是T_(1g)却写成T_(2g)的问题,采用Molpro量化计算软件,对SF6基态的平衡结构,进行了HF/6-311G*计算,得到了能量三重简并的最高占据轨道的函数表达式,进而运用O_h群的对称操作作用在三个轨道函数上,得到各操作的矩阵表示,于是得到特征标,最后确定了最高占据轨道为T_(1g)对称性.     

Role of the Λ(1600) in the ${K}^{-}p \rightarrow {\rm{\Lambda }}{\pi }^{0}{\pi }^{0}$ reaction

Role of the Λ(1600) is studied in the ${K}^{-}p\to {\rm{\Lambda }}{\pi }^{0}{\pi }^{0}$ reaction by using the effective Lagrangian approach near the threshold. We perform a calculation for the total and differential cross sections by considering the contributions from the Λ(1600) and Λ(1670) intermediate resonances decaying into ${\pi }^{0}{{\rm{\Sigma }}}^{* 0}(1385)$ with ${{\rm{\Sigma }}}^{* 0}(1385)$ decaying into ${\pi }^{0}{\rm{\Lambda }}$. Additionally, the non-resonance process from u-channel nucleon pole is also taken into account. With our model parameters, the current experimental data on the total cross sections of the ${K}^{-}p\to {\rm{\Lambda }}{\pi }^{0}{\pi }^{0}$ reaction can be well reproduced. It is shown that we really need the contribution from the Λ(1600) with spin-parity ${J}^{P}=1/{2}^{+}$, and that these measurements can be used to determine some of the properties of the Λ(1600) resonance. Furthermore, we also plot the π⁰Λ invariant mass distributions which could be tested by the future experimental measurements.     

A survey of heavy–heavy hadronic molecules

The spectrum of hadronic molecules composed of heavy–antiheavy charmed hadrons has been obtained in our previous work. The potentials are constants at the leading order, which are estimated from resonance saturation. The experimental candidates of hadronic molecules, say X(3872), Y(4260), three P_c states and P_cs(4459), fit the spectrum well. The success in describing the pattern of heavy–antiheavy hadronic molecules stimulates us to give more predictions for the heavy–heavy cases, which are less discussed in literature than the heavy–antiheavy ones. Given that the heavy–antiheavy hadronic molecules, several of which have strong experimental evidence, emerge from the dominant constant interaction from resonance saturation, we find that the existence of many heavy–heavy hadronic molecules is natural. Among these predicted heavy–heavy states we highlight the DD^* molecule and the ${D}^{(* )}{{\rm{\Sigma }}}_{c}^{(* )}$ molecules, which are the partners of the famous X(3872) and P_c states. Quite recently, LHCb collaboration reported a doubly charmed tetraquark state, T_cc, which is in line with our results for the DD^* molecule. With the first experimental signal of this new kind of exotic states, the upcoming update of the LHCb experiment as well as other experiments will provide more chances of observing the heavy–heavy hadronic molecules.