Theoretical study of the A 3 0 + ← X 1 0 + and B 3 1 ← X 1 0 + transitions in the Cd-rare gas van der Waals molecules

Excitation spectra arising from A ³ 0 ⁺ ← X ¹ 0 ⁺ and B ³ 1 ← X ¹ 0 ⁺ electronic transitions in the Cd-rare gas (RG) van der Waals molecules are calculated using newly obtained theoretical potential curves for these species. In the molecular structure calculations, Cd²⁰⁺ and RG⁸⁺ cores are simulated by energy-consistent pseudopotentials which also account for scalar-relativistic effects and spin-orbit (SO) interaction within the valence shell. Potential energies in the Λ S coupling scheme have been obtained by means of ab initio complete-active-space multiconfiguration self consistent-field (CASSCF)/complete-active-space multireference second-order perturbation theory (CASPT2) calculations with a total 28 correlated electrons, while the SO matrix has been computed in a reduced CI space restricted to the CASSCF level. The final Ω potential curves are obtained by diagonalization of the modified SO matrix (its diagonal elements before diagonalization substituted for the corresponding CASPT2 eigen-energies). The spectroscopic parameters for the ground and several excited states of the Cd-RG complexes deduced from the calculated potential curves are in quite reasonable agreement with available experimental data. In addition, the radial Schr?dinger equation for nuclear motion was solved numerically with the calculated potentials to evaluate the corresponding vibrational levels and radial wavefunctions. The latter have been used in the calculation of the appropriate Franck-Condon factors to yield information on relative intensities of the vibrational bands of the Cd-RG complexes. The theoretical vibrational progressions are discussed in the context of experimental spectra. Received 10 August 2000 and Received in final form 7 November 2000     

Kinematically complete final state investigations of molecular photodissociation: two- and three-body decay of laser-prepared H 3 3 s ? 2 A 1 '

We have performed kinematically complete investigations of molecular photodissociation of triatomic hydrogen in a fast beam translational spectrometer recently built in Freiburg. The apparatus allows us to investigate laser-induced dissociation of neutral molecules into two, three, or more neutral products. The fragments are detected in coincidence and their vectorial momenta in the center-of-mass frame are determined. We demonstrate the potential of the method at the fragmentation of the 3 s ² A ₁ ^′ ( N = 1, K = 0) state of triatomic hydrogen. In this state, three-body decay into ground state hydrogen atoms H+H+H, two-body predissociation into H+H ₂ (v , J), and photoemission to the H ₃ ground state surface with subsequent two-body decay are competing channels. In the case of two-body predissociation, we determine the rovibrational population in the H ₂ (v , J) fragment. The vibrational distribution of H ₂ is compared with approximate theoretical predictions. For three-body decay, we measure the six-fold differential photodissociation cross-section. To determine accurate final state distributions, the geometric collection efficiency of the apparatus is calculated by a Monte Carlo simulation, and the raw data are corrected for apparatus efficiency. The final state momentum distribution shows pronounced correlation patterns which are characteristic for the dissociation mechanism. For a three-body decay process with a discrete kinetic energy release we have developed a novel data reduction procedure based on the detection of two fragments. The final state distribution determined by this independent method agrees extremely well with that observed in the triple-coincidence data. In addition, this method allows us to fully explore the phase space of the final state and to determine the branching ratios between the two- and three-body decay processes. Received 29 March 2001     

Measurement of the hadronic decay current in τ?→π??+vτ

The properties of hadronic Z⁰ decays with final state photons, measured with OPAL at LEP, have been compared with predictions from two different matrix element calculations ofO( _s ). Two calculations, GNJETS and EEPRAD, have been investigated which use different schemes to restrict the phase space around the poles of the cross section. Assuming the E0-JADE jet definition, both calculations describe the data well in large regions of phase space fory _cut values around 0.06. For very large and very small jet-photon masses some deviations from the predictions have been found, indicating the importance of higher order corrections. Significant differences between the calculations are only apparent in the predicted rate of 1-jet plus photon events. The rate is higher in GNJETS which reproduces the data better than EEPRAD.     

Preparation, magnetoresistance and magnetocaloric effect of two-layered perovskite La 2.5- x K 0.5+ x Mn 2 O 7+δ

Polycrystalline two-layered perovskite La_2.5-xK_0.5+xMn₂O _{7 + δ} (0 < x < 0.5) samples have been prepared by a modified sol-gel method and their magnetoresistance and magnetocaloric effects have been studied. A large deviation between the metal-insulator (MI) transition temperature (T _ρ ) and the magnetic transition temperature (T_C) is observed. Large magnetoresistance (MR) effects with Δρ/ρ of ∼40% at 12 kOe are obtained in wide temperature ranges. The maximum of the magnetic entropy change peaks at its Curie temperature (T_C), far above its MI transition temperature (T _ρ ). The large magnetic entropy change (∼1.4 J/kg.K) is obtained in the sample La_2.5-xK_0.5+xMn₂O _{7 + δ} (x = 0.35) upon 10 kOe applied magnetic field. Received 2 May 2002 / Received in final form 1st October 2002 Published online 19 December 2002 RID="a" ID="a"e-mail: wzhong@ufp.nju.edu.cn     

Influence of relaxation effects on probabilities of the 2s2p35S2－2s22p2 3P1，2 intercombination transitions in NII

Transition probabilities of the 2s2p^3 {}^5S_2－2s^22p^2 {}^3P_{1,2} intercombination transitions in NII have been calculated by using a large-scale multiconfiguration Dirac－Fock method. In the calculation the most important effects of relativity, correlation, and relaxation are considered. From the calculated transition probabilities, the lifetime of the 2s2p^3 {}^5S_2 metastable state is derived. The result is in excellent agreement with the latest experimental result. In the meantime the influence of anomalously strong relaxation effects on probabilities of the 2s2p^3 {}^5S_2－2s^22p^2 {}^3P_{1,2} lines in NII have been found.     

Detection of3T1?3T2 and3T1?3A2 transitions of Ni by conventional Fourier transform infrared FT-IR spectroscopy

A FT-IR spectroscopic study was carried out in the region 4000–400 cm^–1 for ZnSeNi and ZnSNi at room temperature. The data obtained were examined on the basis of the energy states calculations of the (3d)ⁿ configuration, based on the defect molecule approach. The present investigation reveals the transition from the ground state to the first two excited states namely³T₁–³A₂ and³T₁–³T₂ of Ni⁺² (d⁸).     

类钾离子4s 2S1/2─3d 2D3/2电四极矩E2光谱跃迁的理论研究

采用全相对论量子力学GRASP²程序,广义平均能级EAL模型,在核的有限体积效应,Breit和QED效应的高阶扰动基础上,考虑到原子实的极化,系统地计算了高剥离类钾离子4s ²S_1/2─3d ²D_3/2电四极矩E2光谱跃迁的能级间隔,跃迁概率和振子强度,结果表明：考虑原子实极化效应后,计算的精细能级结构间隔与实验数据之间的系统误差基本消除,其跃迁概率和振子强度属首次报道. 关键词： 高剥离态 能级间隔 振子强度     

Isospin and F-spin symmetry structure in low-lying levels of 48，50Cr isotopes

The low-energy level structure and electromagnetic transitions of ^48.50Cr nuclei have been studied using the interacting boson model with isospin (IBM-3). A sequence of isospin excitation bands with isospin T = Tz, Tz 1and Tz 2 has been assigned, and compared with available data. According to this study, the 2^3 and 2^2 states are the lowest mixed symmetry states in ^48Cr and ^50Cr, respectively. In particular, the present calculations suggest that a combination of isospin and F-spin excitation can explain the structure in these nuclei. The transition probabilities between the levels are analysed in terms of isoscalar and isovector decompositions which reveal the detailed nature of the energy levels. The results obtained are in good agreement with recent experimental data.     

中性硅3s23P2 3P2,1D2→3s3p3 3D3o跃迁能量,超精细结构常数与同位素移动的MCDHF计算

本文使用多组态Dirac-Hartree-Fock方法计算了²⁹Si的3s²3p^{2 3}P₂,¹D₂→3s3p³D₃⁰跃迁能量和³P₂,³D₃⁰超精细结构A常数以及Si同位素²⁹Si,³⁰Si和³¹Si相对于²⁸Si在3s²3p^{2 3}P₂→3s3p^{3 3}D₃⁰跃迁的同位素移动.通过尝试双电子激发（SD）和三电子激发（SDT）,分别考虑VV相关,CV相关和CC相关产生各种不同的扩展组态波函数得到的计算结果和实验值的比较,推测了对于中性硅原子这两个组态,内壳层2p2s,1s电子活动到外壳层的概率较小,而3s3p壳层中的电子都比较活跃,但主要是在n=3,4的壳层内活动,活动到更高n壳层的概率则比较小.     

Relativistic calculations of 3s2 1S0-3s3p 1P1 and 3s2 1S0-3s3p 3P1,2 transition probabilities in the Mg isoelectronic sequence

Using the multi-configuration Dirac-Fock self-consistent field method and the relativistic configuration-interaction method,calculations of transition energies,oscillator strengths and rates are performed for the 3s 2 1 S 0-3s3p 1 P 1 spinallowed transition,3s 2 1 S 0-3s3p 3 P 1,2 intercombination and magnetic quadrupole transition in the Mg isoelectronic sequence(Mg I,Al II,Si III,P IV and S V).Electron correlations are treated adequately,including intravalence electron correlations.The influence of the Breit interaction on oscillator strengths and transition energies are investigated.Quantum electrodynamics corrections are added as corrections.The calculation results are found to be in good agreement with the experimental data and other theoretical calculations.     

7Li2分子23Πu激发态的解析势能函数、振动能级及其转动惯量

使用Gaussian 03程序包中的“对称性匹配簇-组态相互作用”方法、在0.13—2.0nm的核间距范围内利用6-311+〖KG-*3〗+G(d,p)基组对⁷Li₂(2³Π_u)分子的势能曲线进行了计算, 同时使用最小二乘法将计算结果拟合成了解析势能函数. 利用拟合出的解析势能函数并结合Rydberg-Klein-Rees方法, 计算了该态的谐振频率, 进而计算了该态的其他光谱常数, 分别为T关键词： 解析势能函数 谐振频率 振动能级 转动惯量     

VO分子2△3/2—12△3/2电子跃迁P线系发射谱线的研究

本文利用孙卫国课题组建立的能精确计算(预言)某双原子分子电子态P线系发射谱线的物理新公式,首次研究了VO分子从电子态~2△3/2跃迁到电子态1~2△3/2的(0,0)跃迁带中的P线系发射谱线.获得的研究结果不仅重复了实验上己知的低转动态谱线数据,而且还正确预言了该跃迁带在实验上难以精确测量的转动量子数J=80.5以内的高振转激发态的P线系发射光谱.为研究VO分子内部结构提供了重要的物理信息.     

Li2K(IO3)3与Li2NH4(IO3)3的晶体结构

本文用X射线粉末法测定了Li₂K(IO₃)₃与Li₂NH₄(IO₃)₃的晶体结构和原子参数。发现Li₃K(IO₃)₃,Li₂NH₄(IO₃)₃与Li₂Rb(IO₃)₃同晶型,属单斜晶系,空间群为P2₁/α,每个单胞含有四个化合式量。室温的点阵常数分别为α=11.198?,b=11.046?,c=8.254?,β=111.53°,及α=11.327?,b=11.078?,c=8.341?,β=111.87°。讨论了二元化合物的形成与离子半径的关系。 关键词：     

镱原子超精细诱导5d6s 3D1,3→6s2 1S0 E2跃迁及超精细常数的精确计算

在镱原子中,利用5d6s³D₁→6s²¹S₀跃迁探索宇称破缺效应已经得到了深入的研究.但是5d6s³D₁态与基态6s²¹S₀之间的M1跃迁和超精细诱导E2跃迁很大程度上影响了宇称破缺信号的探测.因此,很有必要精确计算5d6s³D₁态与基态6s²¹S₀之间的M1跃迁和超精细诱导E2跃迁的跃迁概率.本文利用多组态Dirac-Hartree-Fock理论精确计算了5d6s³D₁→6s²¹S₀ M1跃迁和超精细诱导5d6s³D_1,3→6s²¹S₀ E2跃...     

钪原子的自电离里德伯能级3d4s(1D2)nf2 D3/2,3d4s(1D2)nf2 F5/2和3d4s(1D2)np2 D3/2<

在多通道量子亏损理论框架下,利用相对论多通道理论,分别在冻结实近似和考虑偶极极化下计算钪原子的J^π=(3/2)^-,(5/2)^-的三个收敛于 3d4s(¹D₂)的自电离里德伯系列的能级.对3d4s(¹D₂)np²D_3/2和3d4s(^{1 关键词： 相对论多通道理论 多通道量子亏损理论 电子-电子关联 自电离里德伯系列}     

Observation of simultaneous ν1(SF6) + ν3(NF3) and ν2(SF6) + ν3(NF3) transitions enhanced by the resonance dipole-dipole interaction with the ν1 + ν3 and ν2 + ν3 states of the SF6 molecule

IR spectra of the solution of SF₆ molecules in liquid NF₃ at 84 K have been recorded. In a solvent transmission window of 1500–1750 cm⁻¹, two wide absorption bands with pronounced peaks in the high-frequency part are observed. The profile of these bands is explained by the influence of the resonance dipole-dipole (RDD) interaction of the states of the simultaneous transition ν₁(SF₆) + ν₃(NF₃) and ν₂(SF₆) + ν₃(NF₃) with the states (ν₁ + ν₃) and (ν₂ + ν₃) of the SF₆ molecules, respectively. The use of three isotopic modifications ³²SF₆, ³³SF₆, and ³⁴SF₆ has allowed us to vary the resonance detuning and thus to change the strength of the RDD interaction. With the liquid near the melting point being represented as a close-packed cubic crystal, the profile was calculated and its spectral characteristics were determined. The frequencies of the main peaks coincide with the experimental values accurate to the error.     

20 Ne(34 Ne)原子与18 Na2(23 Na2,37 Na2)分子低温下冷碰撞的同位素效应研究

本文用多体刚性椭球模型计算了相对入射能量为190 meV时,氖的同位素原子²⁰Ne,³⁴Ne与钠的同位素分子¹⁸Na₂,²³Na₂,³⁷Na₂ 替代碰撞体系的态态转动激发积分散射截面和总转动激发积分散射截面,在此基础上计算并分析了相互作用势的不同区域对²⁰Ne-¹⁸Na_{2关键词： 多体刚性椭球模型 转动激发积分散射截面 钠同位素分子 椭球等势面}     

F2 Σ+ -X 2Σ +Band System of Cobalt Carbide

用脉冲直流放电产生Xe原子亚稳态5p56s[3/2]2和5p56s′[1/2]0.在单光子28000－42000cm-1能量范围内,结合飞行时间质谱技术获得Xe原子共振增强激发光谱.光谱分析表明,所有谱线来源于Xe原子5p56s[3/2]2和5p56s′[1/2]0两个亚稳态吸收单个光子向偶宇称np′、nf′自电离Rydberg态序列的跃迁.实验观测到许多新的自电离能级,并获得更精确和系统的能级位置和量子亏损值数据.     

7Li2分子2 3Σ+g激发态的解析势能函数、谐振频率及振动能级

使用Gaussian03程序包中的“对称性匹配簇/对称性匹配簇-组态相互作用”方法, 利用多个基组对⁷Li₂分子2³Σ⁺_g态的平衡几何进行了优化计算. 同时, 在优化得到的平衡位置附近、于同一条件下通过精细的单点能扫描, 获得了相应基组下的平衡核间距. 发现两者的结果不一致，对不一致的原因进行了解释. 分析表明，由单点能扫描得到的平衡核间距应更为合理. 同时也得出了6-311++G(3df,3pd)，6-311++G(2df,2pd) 及6-311++G(2df,pd)基组均为较优基组的结论.于2.5a₀—37a₀的范围内利用6-311++G(3df,3pd)基组进行单点能扫描并使用最小二乘法拟合出了该态的解析势能函数. 利用解析势能函数的物理意义并结合Rydberg-Klein-Rees方法, 计算出了其相应的谐振频率, 进而计算了其他光谱常数. 为便于比较和分析, 对基态也进行了相应的计算.利用得到的解析势能函数, 对2³Σ⁺_g态的振动能级及振动经典转折点也进行了计算. 关键词： 势能函数 谐振频率 振动能级 Murrell-Sorbie函数