GeO分子激发态的电子结构和跃迁性质的组态相互作用方法研究

应用多参考组态相互作用方法计算了GeO分子的第一解离极限(Ge(³P_g)+O(³P_g))对应的18个Λ-S电子态的电子结构. 计算中纳入了Ge原子的3d轨道电子的内壳层-价壳层电子关联效应、标量相对论效应和Davidson修正. 基于计算的电子态的电子结构, 通过求解径向Schrödinger方程获得了束缚电子态的光谱常数R_e, T_e, ω_e, ω_eχ_e, B_e, 理论计算给出的这些电子态的光谱常数与之前的实验结果符合得很好. 计算了电子态的电偶极矩随核间距的变化, 分析了电子态的组态成分的变化对电偶极矩的影响. 计算的势能曲线表明, 激发态A¹Π, 1¹Σ^-, D¹Δ, a³Π, a’³Σ⁺, d³Δ 和 e³Σ^-的绝热激发能密集地分布于26000-37000 cm^-1范围内, 这些密集分布的电子态之间的相互作用对振动波函数有明显扰动作用. 借助于激发态之间的自旋-轨道耦合矩阵元, 阐明了邻近的激发态对A¹Π和a³Π的扰动作用. 基于计算的A¹Π-X¹Σ⁺和A’¹Σ⁺-X¹Σ⁺跃迁的电偶极跃迁矩和Franck-Condon 因子, 给出了A¹Π 和A’¹Σ⁺态的最低的六个振动能级的辐射寿命.     

Configuration interaction studies on the spectroscopic properties of PbO including spin-orbit coupling

Lead oxide(Pb O), which plays the key roles in a range of research fields, has received a great deal of attention. Owing to the large density of electronic states and heavy atom Pb including in Pb O, the excited states of the molecule have not been well studied. In this work, high level multireference configuration interaction calculations on the low-lying states of Pb O have been carried out by utilizing the relativistic effective core potential. The effects of the core-valence correlation correction, the Davidson modification, and the spin–orbital coupling on the electronic structure of the Pb O molecule are estimated. The potential energy curves of 18 Λ-S states correlated to the lowest dissociation limit(Pb(~3P_g) + O(~3P_g)) are reported. The calculated spectroscopic parameters of the electronic states below 30000 cm~(-1), for instance, X~1Σ~+, 1~3Σ~+,and 1~3Σ~-, and their spin–orbit coupling interaction, are compared with the experimental results, and good agreements are derived. The dipole moments of the 18 Λ-S states are computed with the configuration interaction method, and the calculated dipole moments of X~1Σ~+and 1~3Σ~+are consistent with the previous experimental results. The transition dipole moments from 1~1Π, 2~1Π, and 2~Σ to X~1Σ~+and other singlet excited states are estimated. The radiative lifetime of several low-lying vibrational levels of 1~1Π, 2~1Π, and 2~1Σ~+ states are evaluated.     

A study of the Ti(He, t) and Ni(He, t) reactions to isobaric analogue states

The (³He, t) reaction populating 0⁺ and 2⁺ states in ^{58, 60}Cu and ^{46, 48}V which are isobaric analogue states (IAS) of the 0⁺ ground states and 2⁺ first excited states in ^{58, 60}Ni and ^{46, 48}Ti have been studied at an incident ³He energy of 24.6 MeV. Triton spectra were measured for the targets ^46,48Ti, ^natNi and ⁵⁸Ni and angular distributions for the 0⁺ and 2⁺ IAS of ^{46, 48}Ti and ^{58, 60}Ni determined. The data were obtained using a magnetic spectrometer and position-sensitive detectors. The results have been analysed using DWBA theory. The 0⁺ → 0⁺ transitions to analogue states are described quite well using a microscopic form factor derived from a nucleon-nucleon interaction. However, with a Gaussian form, the m.s. radius of this interaction is only limited to the region 0–9 fm². Comparisons with data at other incident energies indicate that the strength of the effective interaction is strongly energy dependent. The Coulomb energies and (³He, t) angular distributions of the states assigned as the 2⁺ analogues in ⁴⁸V and ^58,60Cu are not described well by the models investigated. The ⁴⁶V 2⁺ IAS angular distribution is reproduced by a microscopic calculation, however. The ratios of the 0⁺ → 2⁺ IAS to the 0⁺ → 0⁺ IAS transitions are used to deduce a quadrupole deformation for the valence neutrons. The difference in the quadrupole deformations of the matter and proton distributions, as determined by other means, is found to be correlated with those of the valence neutrons. Several transitions to non-analogue states are also investigated.     

K+ Inelastic Scattering From 2+, 3- State of 12C at 800 MeV/c

The differential cross sections of the inelastic scattering 6f K⁺ at 800 MeV/c on 2⁺, 3^- excited states of ¹²C are calculated by means of the eikonal approximation and the collective coordinate. It seems that the 2⁺ state of ¹²C is quadrupole rotational state, the 3^- state of ¹²C is octupole vibrational state. The results are in agreement with experimental data.     

Low-lying electronic states of CuN calculated by MRCI method

The high accuracy ab initio calculation method of multi-reference configuration interaction(MRCI) is used to compute the low-lying eight electronic states of CuN.The potential energy curves(PECs) of the X~3∑~-,1~3Π,2~3∑~-,1~3△,1~1△,1~1∑~-,1~1Π,and ~5∑~- in a range of R=0.1 nm-0.5 nm are obtained and they are goodly asymptotes to the Cu(~2S_g) + N(~4S_u) and Cu(~2S_g)+N(~2D_u) dissociation limits.All the possible vibrational levels,rotational constants,and spectral constants for the six bound states of X~3∑~-,1~3Π,2~3∑~-,1~1△,1~1∑~-,and 1~1 Π are obtained by solving the radial Schrdinger equation of nuclear motion with the Le Roy provided Level 8.0 program.Also the transition dipole moments from the ground state X~3∑~- to the excited states 1~3Π and 2~3∑~- are calculated and the result indicates that the 2~3∑-X~3∑ transition has a much higher transition dipole moment than the 1~3Π-X~3∑~- transition even though the l~3Π state is much lower in energy than the 2~3∑~- state.     

一氟化碳电子态的光谱性质和预解离机理的理论研究

采用考虑Davidson修正的内收缩多参考组态相互作用(icMRCI+Q)方法结合相关一致基组aug-cc-pV5Z和aug-cc-pV6Z首次计算了一氟化碳(CF)11个Λ-S 态(X²Π , a⁴Σ^-, A²Σ⁺, B²Δ, 1⁴Π, 1²Σ^-, 2⁴Π, 1^{4}Δ , 1⁴Σ⁺, 2²Σ^-和2⁴Σ^-) 所产生的25个Ω 态的势能曲线. 计算中考虑了旋轨耦合效应、核价相关和标量相对论修正以及将参考能和相关能分别外推至完全基组极限. 基于得到的势能曲线, 获得了束缚和准束缚的Λ-S态和Ω 态的光谱常数, 与已有的实验结果非常符合. 分析了束缚和准束缚的Λ-S态在各自平衡核间距R_e处的主要电子组态. 由于1⁴Π 和2⁴Π态的避免交叉, 发现准束缚态2⁴Π. 由Λ-S态势能曲线的交叉现象, 借助于计算的旋轨耦合矩阵元, 分析了a⁴Σ^-和B²Δ 态的预解离机理. 计算了25个Ω 态的离解关系, 给出了它们的离解极限. 最后研究了A²Σ⁺-X²Π 跃迁特性, 本文计算得到的A²Σ⁺-X²Π跃迁的Frank-Condon 因子和辐射寿命与已有实验值也符合得非常好.     

icMRCI+Q理论研究CF离子12个-S态和23个?态的光谱性质

采用考虑Davidson修正的内收缩多参考组态相互作用(icMRCI+Q)方法结合相关一致基组aug-ccpV5Z和aug-cc-pV6Z计算了CF~+离子第一离解极限C~+(~2p_u)+F(~2P_u)对应的12个∧-S态(X~l∑~+,a~3∏,1~3∑~+,1~3Δ,1~1∑~-,1~1∑~-,1~3∑~-,2~1∑~+,1~1∏,2~3∏,2~1∏和2~3∑~+)所产生的23个Ω态的势能曲线.计算中考虑了旋轨耦合效应、核价相关和标量相对论修正以及将参考能和相关能分别外推至完全基组极限.基于得到的势能曲线,获得了束缚和准束缚的9个∧-S态和16个Ω态的光谱常数,并且X~1∑~+,a~3∏~(势阱一)∧-S态的光谱常数与已有的实验结果非常符合.此外,计算了CF自由基X~2∏态到CF~+离子束缚和准束缚的9个∧-S态的垂直电离势和绝热电离势,并且CF~+(X~1∑~+)←CF(X~2∏)和CF~+(a~3∏(势阱一))←CF(X~2∏)的垂直电离势和绝热电离势与相应的实验结果也非常符合.由a~3∏,1~1∏态和其他激发∧-S态势能曲线的交叉现象,借助于计算的旋轨耦合矩阵元,分析了a~3∏~(势阱一),1~1∏~(势阱一)和2~1∑~+态的预解离机理.计算的23个Ω态离解极限处的相对能量与实验结果十分吻合.最后计算了(2)0+~(势阱一)(v'=0-5),(1)1~(势阱一)(v'=0-5)和(2)1~(势阱一)(v'=0)到X0~+态跃迁的Franck-Condon因子和辐射寿命.     

GeS分子基态和低激发态的势能曲线与光谱性质

本文以aug-cc-pv5Z为基组, 采用考虑Davidson修正的多参考组态相互作用方法(MRCI+Q)得到了GeS分子基态(X¹Σ⁺)和5个低激发态(1¹Σ, 1¹Δ, A¹Π, 1⁵Σ⁺, 2⁵Σ⁺)的势能曲线. 计算结果表明: 2⁵Σ⁺态为排斥态, 其余5个态为束缚态; 6个态有着共同的离解通道, 离解极限均为Ge(³P)+S(³P). 利用计算得到的势能曲线得了X¹Σ⁺, 1¹Σ^-, 1¹Δ, A¹Π和1⁵Σ⁺态的垂直跃迁能T_e, 平衡键长R_e, 离解能D_e, 谐振频率ω_e, 非谐性常数ω_ex_e及平衡位置的电偶极矩. X¹Σ⁺态的R_e 为2.034 Å, D_e 为5.728 eV, ω_e为571.73 cm^-1, ω_ex_e为1.6816 cm^-1, 平衡位置的电偶极矩为1.9593 Debye. 激发态1¹Σ, 1¹Δ, A¹Π, 1⁵Σ⁺的T_e 依次为25904.81, 26209.22, 32601.19, 43770.26 cm^-1; R_e依次为2.313, 2.322, 2.188, 2.8790 Å; D_e依次为2.524, 2.487, 1.694, 0.3036 eV, ω_e依次为358.90, 353.08, 376.32, 134.96 cm^-1; ω_ex_e依次为1.2421, 1.2151, 1.6608, 1.9095 cm^-1; 平衡位置的电偶极矩依次为1.3178, 1.4719, 1.5917, -1.9785 Debye. 通过求解核运动的薛定谔方程得到了J=0时X¹Σ⁺, 1¹Σ^-, 1¹Δ, A¹Π和1⁵Σ⁺态前30个振动态的振动能级G_v和分子常数B_v, 得到的结果和已有的实验值及其他理论值符合较好.     

Tricritical and Critical Exponents in Microcanonical Ensemble of Systems with Long-Range Interactions

We explore the tricritical points and the critical lines of both Blume-Emery-Griffiths and Ising model within long-range interactions in the microcanonical ensemble. For K=K_MTP, the tricritical exponents take the values β=1/4, 1=γ^-≠γ⁺=1/2 and 0=α^-≠α⁺=-1/2, which disagree with classical (mean field) values. When K>K_MTP, the phase transition becomes second order and the critical exponents have classical values except close to the canonical tricritical parameters (K_CTP), where the values of the critical expoents become β=1/2, 1=γ^-≠γ⁺=2 and 0=α⁺≠α⁺=1.     

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, ^1,3Δ, ^1,3Σ^-, (5)¹Σ⁺, (4)³Σ⁺, (4)¹Π, (4)³Π excited states are studied for the first time in theory. Molecular spectroscopic constants (R_e, D_e, ω_e, ω_eχ_e, B_e and α_e) have been derived for the 9 bound states (X¹Σ⁺, (3)¹Σ⁺, (2)¹Σ⁺, ^1,3Δ, ^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 differences between experimental values and our values for R_e, D_e, ω_e, ω_eχ_e, B_e and α_e 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.     

锶原子光晶格钟自旋极化谱线的探测

87Sr原子存在核自旋,在磁场作用下原子能级会分裂成不同塞曼子能级.通过光抽运对原子进行自旋极化,其自旋极化谱线的探测为锶光钟系统的闭环锁定提供精确的频率参考.本文对~(87)Sr原子钟跃迁能级5s~2~1S_0→5s5p~3P_0中的m_F=+9/2和m_F=-9/2的塞曼磁子能级自旋极化谱线进行了探测.经过一级宽带冷却和二级窄线宽冷却与俘获后,锶冷原子温度为3.9μK,原子数目为3.5×10~6.利用邻近"魔术波长"的813.426 nm半导体激光光源实现水平方向的一维光晶格装载.采用归一化探测方法用线宽为Hz量级的698 nm钟激光对~1S_0→~3P_0偶极禁戒跃迁进行探测,在150 ms的探测时间下获得线宽为6.7 Hz的钟跃迁简并谱.在磁光阱竖直方向施加一个300 mGs的偏置磁场获得塞曼分裂谱,并通过689 nm的圆偏振自旋极化光进行光抽运,最终在探测时间为150 ms时,获得左右旋极化谱线线宽分别为6.2 Hz和6.8 Hz.     

从头计算研究BP分子的势能曲线和光谱性质

利用高精度的量子化学从头计算MRCI+Q方法结合相关一致aug-cc-pVQZ基组计算了磷化硼分子X3Π,3Σ-,5Π和5Σ-态的势能曲线,计算所得的电子态在大键长位置处收敛于同一个离解极限B(2Pu)+P(4Su).为了得到更精确的结果,计算中首次纳入了旋轨耦合(SOC)效应,使得BP分子的4个Λ-S态分裂成为15个Ω态,其中3Π0+态被确定为基态.此外,SOC效应还使两个三重态X3Π和3Σ-分裂出的0+和1态的势能曲线产生了避免交叉,表明在当前的计算中考虑SOC效应是非常必要的.利用LEVEL8.0程序对计算所得的Λ-S态和Ω态的势能曲线进行拟合,得到了相应的光谱常数,通过与其他理论和实验工作进行比较,可知我们的结果更加精确、完整,可以为实验和理论方面进一步研究BP分子的光谱性质提供可靠的参考.     

Skyrme型N∧相互作用下超越平均场模型的∧超核研究

使用超越平均场Skyrme-Hartree-Fock（SHF）模型对_∧9Be,_∧∧10Be,_∧13C和_∧21Ne进行计算,采用SLy4参数组的Skyrme力作为NN相互作用力,采用最近提出的SLL4参数组的Skyrme力作为N∧相互作用。计算中包含了超子的自旋-轨道力以再现单粒子态的自旋-轨道能级分裂和不交叉效应,并采用BCS方法处理对力。讨论了不同组态超核的相关性质,包含12C⊗∧[000]1/2+,12C⊗∧[110]1/2-,12C⊗∧[101]3/2-和12C⊗∧[101]1/2-及8Be⊗∧[000]1/2+,8Be⊗∧[110]1/2-,8Be⊗∧[101]3/2-和8Be⊗∧[101]1/2-。计算了_∧9Be,_∧13C的低激发能谱并与实验值进行了比较。结果表明,采用的超越平均场SHF模型能很好地再现∧超子占据s_∧轨道的正宇称能级。对8Be的计算结果表明该模型可以很好地再现8Be的集团结构,可以得出_∧9Be的真实超核态能级和9Be类似态。对_∧9Be及_∧13C的计算均再现了自旋双重态（3/2+,5/2+）,但是得到的双重态能级差依然与实验值有出入。此外,对于上述超核体系均在∧超子占据∧[000]1/2+轨道时产生了收缩效应。还对_∧21Ne进行了计算并和超越平均场RMF模型计算结果进行比较,发现两者计算结果虽有细节上的出入,但是结果基本一致。The beyond-mean-field Skyrme-Hartree-Fock approach is adopted to investigate the properties of _∧9Be, _∧∧10Be, _∧13C and _∧21Ne. The nucleon-nucleon (NN) interaction SLy4 and the nucleon-hyperon(N∧) interaction Skyrme-type SLL4 are used. The spin-orbit force of hyperon is included to show the spin-orbit splitting and non-crossing effect with BCS method to deal with pairing force. Energies of different configurations, such as 12C⊗∧[000]1/2+, 12C⊗∧[110]1/2-, 12C⊗∧[101]3/2-, 12C⊗∧[101]1/2-, 8Be⊗∧[000]1/2+, 8Be⊗∧[110]1/2-, 8 Be⊗∧[101]3/2- and 8Be⊗∧[101]1/2- are given and used to study the effects of ∧ occupying different orbitals. The calculated energy spectra, including both positive-and negative-parity levels, are given and compared to the experimental data. The observed positive-parity spin-doublet (3/2+,5/2+) are successfully reproduced, but the energy difference needs further investigation. The two well known band structures corresponding to the genuine hypernuclear states and the 9Be-analog states are also obtained and compared with the observed ones. The shrinkage effect of ∧ occupying ∧[000]1/2+ is investigated through the density distributions of nuclear core. And finally the calculation results of _∧21Ne are given and compared with the results of RMF method, which are nearly the same but with differences in some details.     

(ΩΩ)0+ Dibaryon Productions in Central Au+Au Collisions at RHIC Energy (sNN)1/2 =130 GeV

Based on the measured transverse mass spectra of π^-, K^-, and p at the RHIC energy (s_NN)^1/2=130 GeV, di-omega productions from baryon-baryon reactions in hadronic matter are studied. Results about the >(ΩΩ)_0⁺ number show that the deeply bound state >(ΩΩ)_0⁺ can be observed at RHIC energies.     

Topological Kinks in φ2n Field Theories and Low Energy Excited States

The static kinks and their low energy excited states in scalar field theories with V[φ]= -(1/2)m²φ² + gφ²ⁿ/2n are studied in a function-series method. We give a universal formal solution, and a universal approach to find the low energy excited states as well. Excellent agreement between the FS solution and the exact answer is found. This confirms our predicted results of the energies of the excited quantum states by considering small oscillations about the kink motion.     

Vacuum Polarization Bubble Effects on the Triangle Relations for B Meson Charmless Decay Amplitudes

Assuming that factorization is valid and that contributions of the exchange, annihilation, and penguin-annihilation diagrams are negligible, we study the effects of the QCD vacuum polarization bubbles on the decay amplitudes of some B meson charmless decays into two light pseudoscalars. The bubbles have much less effects on B⁰→π⁺π^-, π^-K⁺, π⁰K⁰ than on B⁰→π⁰π⁰ thus the triangle relation √2A(B⁺→π⁺π⁰) = A(B⁰→π^-K⁺)/R_u+√2A(B⁰→π⁰K⁰)/R_u is changed slightly while √2A(B⁺→π⁺π⁰)=√2A(B⁰→π⁰π⁰)+A(B⁰→π⁺π^-) is altered significantly. This may indicate that in order to test or use these triangle relations other higher order QCD corrections should also be carefully taken into consideration.     

Spectroscopy of C

The ¹⁴C(t, p)¹⁶C reaction locates five new states in ¹⁶C, at excitation energies of 3120 ± 15, 3983 ± 10, 4136 ± 10 and 6109 ± 15 keV, in addition to the g.s. and 1.76 MeV states. The 3.02 and 3.98 MeV states appear to be the second 0⁺ and 2⁺ 2p-2h states, respectively. The 4.14 MeV state has J^π = 4⁺ and the 6.11 MeV state has J^π = 2⁺, 3⁻, or 4⁺.     

ON THE REACTION MECHANISM AND THE SELECTION RULE IN THE DOUBLE CHARGE EXCHANGE REACTION OF PIONS ON NUCLEI (DCX)-A STUDY OF THE CONNECTION BETWEEN THE 2β-DECAY AND DCX ON jP=O+ NUCLEI

It is shown that in the pion induced double charge exchange reaction on J^p=O⁺→O⁺ nuclei,there exists a possible new reaction mechanism π⁺(Δ⁰,Δ⁺⁺)π^- or π⁺(Δ^-,Δ⁺)π^- in so-called single step process,while that old speculative mechanism π⁺(N,Δ)π^- or π⁺(N,Δ)π^- is firbidden by a well-known selection rule which has been indicated in the theory of the nuclear 2β-decay.     

Study on the Effects of the Light CP-odd Higgs via the Leptonic Decays of Pseudoscalar Mesons

To explain the anomalously large decay rate of Σ⁺→p+μ⁺μ^-, it was proposed that a new mechanism where a light CP-odd pseudoscalar boson of m_A1⁰=214.3 MeV makes a crucial contribution. Later, some authors have studied the transition π⁰→ e⁺e^- and r → γA₁⁰ in terms of the same mechanism and their result indicates that with the suggested mass one cannot fit the data. This discrepancy might be caused by experimental error of Σ⁺→ p+μ⁺μ^- because there were only a few events. Whether the mechanism is a reasonable one motivates us to investigate the transitions π⁰→ e⁺e^-;η(η')→ μ⁺μ^-; η_c→ μ⁺μ^-; η_b→τ⁺τ^- within the same framework. It is noted that for π⁰→ e⁺e^-, the standard model (SM) prediction is smaller than the data, whereas the experimental central value of η→μ⁺μ^- is also above the SM prediction. It means that there should be extra contributions from other mechanisms and the contribution of A₁⁰ may be a possible one. Theoretically calculating the branching ratios of the concerned modes, we would check if we can obtain a universal mass for A₁⁰ which reconcile the theoretical predictions and data for all the modes. Unfortunately, we find that it is impossible to have such a mass with the same coupling |gl|. Therefore we conclude that the phenomenology does not favor such a light A₁⁰, even though a small window is still open.     

The nature of 0 excitations in Er

Lifetimes of excited 0⁺ states in ¹⁶⁶Er have been measured with the (n,n′γ) reaction. The first and second excited 0⁺ states have no significant collective enhancements of their decays, and their properties are suggestive of pair-type excitations rather than those of a β vibration or phonon excitation built on the γ vibration. The third excited 0⁺ state at 1934 keV has an enhanced decay to the ground state band with B(E2; 0₄⁺ → 2_gsb⁺) = 8.8 ± 0.9 W.u., consistent with that expected for a β vibration.