Calculation of spectroscopic constants and radiative parameters for A1Σ u+ -X1Σ g+ and B1Πu-X1Σ g+ electronic transitions of sodium dimer

Vibrational, rotational, and centrifugal spectroscopic constants and radiative parameters, i.e., the Einstein coefficients, oscillator strengths, and wave numbers for vibrational transitions in electronic systems of bands A ¹Σ _u ⁺-X ¹Σ _g ⁺ (0 ≤ v′ ≤ 25; 0 ≤ v″ ≤ 44), B ¹Π _u -X ¹Σ _g ⁺ (0 ≤ v′ ≤ 29; 0 ≤ v″ ≤ 47), and the radiative lifetimes for the vibrational levels of excited states of the sodium dimer, are calculated. The calculations are carried out based on semiempirical potential curves constructed in this study. The calculated spectroscopic constants and radiative lifetimes are compared to the experimental values.     

MgH分子X2Σ+，A2Π和B2Σ+电子态的势能函数

利用QCISD(T),SAC-CI方法和cc-pVQZ,aug-cc-pVTZ,6-311++G及6-311++G(3df,2pd)基组,对MgH分子的基态X²Σ⁺,第一简并激发态A²Π和第二激发态B²Σ⁺的结构进行优化计算.通过对4个基组计算结果进行比较,得出6-311++G(3df,2pd)基组为最优基组.使用 关键词： 分子结构与势能函数 激发态 Murrell-Sorbie函数 C₆函数')" href="#">Murrell-Sorbie+C₆函数     

Bs0 → μ+μ? in LHCb

Due to its sensitivity to New Physics contributions, the branching ratio of the very rare decay B _s ⁰ → μ ⁺ μ ⁻ is one of the most interesting measurements using the first data from the LHC accelerator. The analysis strategy for the study of this channel in the LHCb experiment is presented, as well as a review of the potential of the experiment in such study, using the latest simulations. With four months of nominal data taking, any enhancement from the Standard Model prediction can be excluded.     

AsH(X3Σ－)及AsH2(X2B1)自由基的分子结构与解析势能函数

运用Gaussian 03程序包中的单双迭代三重激发耦合簇理论和相关一致五重基优化了AsH₂的基态结构,并在优化结构的基础上计算了它的离解能和振动频率. 结果表明：AsH₂基态的平衡构型具有C_2v对称性,键长R_As-H=01508 nm,键角∠HAsH=912231°,离解能D_e(HAs-H)=28795 eV,振动频率ν 关键词： 2')" href="#">AsH₂ Murrell-Sorbie函数 多体项展式理论 解析势能函数     

MRCI+Q理论研究SiSe分子X1Σ+和A1Π电子态的光谱常数和分子常数

采用Davidson修正的内收缩多参考组态相互作用方法(MRCI+Q)及相关一致基aug-cc-pV5Z和aug-cc-pVQZ分别计算了SiSe分子X¹Σ⁺和A¹Π电子态的势能曲线. 为提高势能曲线的计算精度, 利用两点总能量外推公式, 将两个电子态的势能曲线外推至完全基组极限, 并对其进行了标量相对论修正, 相对论效应是在cc-pV5Z基组水平下使用三级Douglas-Kroll-Hess哈密顿算符计算的. 利用MRCI+Q/Q5+DK理论水平的势能曲线获得了这两个态的光谱常数(T_e, D_e, R_e, ω_e, ω_ex_e, ω_ey_e, B_e和α_e)和J=0时前30个振动态的B_υ和D_υ等分子常数. 其值与已有的实验结果非常一致. 本文得到的光谱常数和分子常数达到了很高精度, 能为进一步的光谱实验和理论研究提供可靠参考. 关键词： 势能曲线 基组外推和标量相对论修正 光谱常数 分子常数     

Perspectives for the measurement of Ds+ mesons via?the?Ds+ →K+K?π+ channel in the ALICE experiment

Heavy quarks, such as charm, are produced in hard scatterings in the early stages of high energy nucleus-nucleus collisions and are expected to be a powerful tool to investigate the properties of the quark gluon plasma (QGP). The tracking detectors of the ALICE apparatus will allow to track and identify particles in central rapidity range down to low P _t . Among D mesons it would be particularly interesting to measure D _s yield via an exclusive hadronic decay channel because it could help to disentangle different hadronization mechanisms. The possibility of reconstructing the D _s meson through its D _s ⁺→K ⁺ K ⁻ π ⁺ decay channel in the central barrel was studied. The problem considered is characterized by the comparatively low yield of the D _s mesons against the huge amount of combinatorial background. Different kinematic and topological cuts have been studied in order to increase the signal-to-background ratio and the statistical significance. In addition, D _s mesons preferentially decay through intermediate resonant states and this fact can improve the separation of signal from background. Results of cut parameters tuning and values of significance for an analysis performed on simulated data are presented.     

BeH2(X1Σ+g)与H2S(X1A1)分子的结构与解析势能函数

运用单双取代二次组态相关(QCISD)方法,在6-311++G(3df,3pd)基组水平上,对BeH₂和H₂S分子的结构进行了优化计算,得到基态BeH₂分子的稳定结构为D_∞h构型,电子态为X¹Σ⁺_g,平衡核间距R_BeH=0.13268nm,R_{关键词： 2}')" href="#">BeH₂ 2S')" href="#">H₂S Murrell-Sorbie函数 多体项展式理论 解析势能函数     

High-resolution F T spectrum of A2Πr-X2Σ+ band system of MgCl

The emission spectrum of the A ² Π _r -X ² Σ ⁺ band system of MgCl molecule (360–380 nm) has been recorded on BOMEM DA8 Fourier transform spectrometer at an apodized resolution of 0.035 cm⁻¹. The spectra have been excited under flowing conditions in a demountable stainless steel hollow cathode lamp (400 V, 250 mA) containing anhydrous MgCl₂ and Ar. The resulting spectra are very intense and the 0-0, 1-1, 1-0 bands of A ² Π _1/2-X ² Σ ⁺ sub-transition and the 0-0 band of A ² Π _3/2-X ² Σ ⁺ sub-transition have been rotationally analyzed. Improved molecular constants have been derived using a least-squares fit program in which optical data of earlier analyzed 0-1 and 0-2 bands (A ² Π _1/2-X ² Σ ⁺) was also included. The Λ-doubling constants in the v′ = 0, 1 levels of the A ² Π _1/2 sub-state are as expected, i.e. p ₁ > p ₀, where as it is found that the spin-doubling constants of the v″ = 0, 1 and 2 levels of the ground state X ² Σ ⁺, decrease with the increase in v, i.e. γ ₀ > γ ₁ > γ ₂. This is indicative of the presence of some nearby state, influencing the spin-doubling.     

氨分子在000和201带的选择光离解

本文利用脉冲紫外激光(UV)选择激发氨分子到?¹A″₂电子激发态的两个最低振动能级ν′₂=0和ν′₂=1(ν₂振动),然后检测新生态H原子的飞行谱(TOF),研究了氨分子的光碎片动力学。光谱证实了最近所测的离解能D₀⁰(H-NH₂)=4.645eV;绝大多数生成的NH₂(X²B₁)基处于非振动激发,但是具有围绕a惯性轴的高度转动激发。通过NH₃(?)的ν′₂=1光离解产生的NH₂(X)基具有较高的内部激发,并且显示了在N=K_a转动能级上的反转布居。 关键词：     

Imperfection of the nanostructure, phase transitions, 55Mn NMR, and magnetoresistive properties of La 0.73+ Ca 0.3 ? x2+ Sr x2+ MnO3 ± δ ceramics

Magnetoresistive ceramic samples La_0.7Ca_{0.3 − x} Sr _x MnO_{3 ± δ} sintered at temperatures of 1150 and 1350°C are investigated using X-ray diffraction, microscopic, resistance, and magnetic (χ, ⁵⁵Mn NMR) measurements. The specific features of the influence of the composition on the type and parameters of the perovskite structure, its imperfection, the porous crystallite structure, the metal-semiconductor and ferromagnetic-paramagnetic phase transitions, the ⁵⁵Mn NMR spectra, and the magnetoresistance effect are established. The magnetic phase diagram is constructed. The conclusions are drawn regarding the nonuniformity of the distribution of ions and vacancies around manganese involved in the high-frequency electron-hole exchange (Mn³⁺ ai Mn⁴⁺) and the nanostructured separation of the perovskite structure containing anion and cation vacancies, with the concentrations and magnetoresistance effect decreasing and the lattice parameters and phase transition temperatures increasing as calcium is replaced by strontium. Original Russian Text ? A.V. Pashchenko, A.A. Shemyakov, V.P. Pashchenko, V.A. Turchenko, V.K. Prokopenko, Yu.F. Revenko, Yu.V. Medvedev, B.M. éfros, G.G. Levchenko, 2009, published in Fizika Tverdogo Tela, 2009, Vol. 51, No. 6, pp. 1127–1136.     

Deexcitation of K π = 0 2+ , 0 3+ , and 21/+ levels by M 1 transitions in nonspherical even-even nuclei

The signs of the experimental values of the multipole-mixture parameters δ are compared with the signs of ℛ = Σa _i μ _i for (2⁺0₂−2⁺0₁) and (2⁺0₃−2⁺0₁) transitions and with the signs of = Σa _i [(μ _i + μ _kν ) or (μ _kπ − 1/2)] for (2⁺2₁−2⁺0₁) transitions in nonspherical even-even nuclei, where a _i is the contribution of the ith pair of quasiparticles to the wave function for 2⁺0₂, 2⁺0₃, and 2⁺2₁ single-phonon states according to the quasiparticle-phonon model and μ is the magnetic moment for the corresponding Nilsson state. Original Russian Text ? A.M. Demidov, L.I. Govor, V.A. Kurkin, I.V. Mikhailov, 2009, published in Yadernaya Fizika, 2009, Vol. 72, No. 2, pp. 228–235.     

Vibrational analysis of Fourier transform spectrum of the A3Π0-X1Σ+ and B3Π1-X1Σ+ transitions of indium monobromide

The emission spectrum of InBr molecule has been recorded in the region 350–400 nm on BOMEM DA8 Fourier transform spectrometer at an apodized resolution of 0.06 cm⁻¹ using microwave excitation technique. About 61 violet degraded and single headed bands have been recorded and are classified into two band systems, viz. A³Π₀-X¹Σ⁺ and B³Π₁-X¹Σ⁺. A few new bands have been observed and are fitted in the vibrational schemes of the two systems. Revised vibrational constants have been determined. The vibrational assignments have been confirmed by observing isotope effect due to InBr⁸¹ in the 30 bands of the A³Π₀-X¹Σ⁺ system and 19 bands of the B³Π₁-X¹Σ⁺ system. The analysis is further supported by calculating the Franck-Condon factor for InBr⁷⁹ and InBr⁸¹ molecules. The following vibrational constants (in cm⁻¹) have been determined from the analysis:      

Measurement of the decayτ? →ρ?ντ

An analysis of the decay ^--0 v has been performed using the ARGUS detector at the DORIS II storage ring. The branching ratio has been determined to be Br(^--0 v =(22.6±0.4±0.9)%. The shape of the ^-0 invariant mass spectrum is found to be in good agreement with the predictions obtained using the conserved vector current (CVC) hypothesis, suggesting that the ^-0 system is produced in aJ ^P=1^– state. An analysis of the measured decay angular distribution of the pions with respect to the flight direction of the ^-0 system demonstrates the vector nature of the coupling at the v vertex. With the assumption of zerov mass thev spin has been shown to be .Supported by the German Bundesministerium für Forschung und Technologie, under contract number 054DO51 P     

LiO2(C2V，X2A2)分子的结构与势能函数

使用二次组态相互作用方法，在aug-cc-pvtz基组水平上对LiO₂(C_2V，X²A₂)基态分子进行了几何优化，得到了它的平衡几何构型和力常数.根据原子分子反应静力学原理得到可能的电子状态和离解极限.应用多体展式理论方法推导出了LiO₂(C_2V，X²A₂)基态分子的解析势能函数.     

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.     

AlC分子 X4∑-和B4∑-电子态的光谱性质

采用Davidson修正的内收缩多参考组态相互作用方法(MRCI+Q) 结合Dunning等的相关一致基aug-cc-pVnZ (n=D,T,Q,5,6) 计算了AlC分子X⁴∑^-和B⁴∑^-态的势能曲线, 并利用总能量外推公式将这两个态的总能量分别外推至完全基组极限. 对势能曲线进行核价相关修正及相对论修正, 并详细讨论了基组、核价相关和相对论修正 等对X⁴∑^-和B⁴∑^-电子态的能量和光谱常数的影响. 拟合核价相关及相对论效应修正的外推势能曲线, 得到了AlC分子X⁴∑^- 和B⁴∑^-电子态的主要光谱常数T_e, R_e, ω_e, ω_ex_e, ω_ey_e, B_e和α_e. 它们与实验结果符合较好. 求解双原子分子核运动的径向Schrödinger方程, 找到了无转动的AlC分子两个电子态的全部振动态. 针对每一振动态, 还分别计算了其相应的振动能级和惯性转动常数等分子常数. 它们与已有的实验结果一致. 关键词： 光谱常数 分子常数 核价相关修正 相对论修正     

异氰酸分子NH(a1Δ)+CO(X1Σ+)通道在193nm的离子成像光解动力学研究

The photodissociation dynamics of isocyanic acid (HNCO) has been studied by the timesliced velocity map ion imaging technique at 193 nm. The NH(a¹Δ) products were measured via (2+1) resonance enhanced multiphoton ionization. Images have been accumulated for the NH(a¹Δ) rotational states in the ground and vibrational excited state (v=0 and 1). The center-of-mass translational energy distribution derived from the NH(a¹Δ) images implies that the CO vibrational distributions are inverted for most of the measured ¹NH(v|j) internal states. The anisotropic product angular distribution observed indicates a rapid dissociation process for the N-C bond cleavage. A bimodal rotational state distribution of CO(v) has been observed, this result implies that isocyanic acid dissociates in the S₁ state in two different pathways.     

H2(X1∑g+)—H2(E1∑g+)系统的相互作用

采用显含电子对相关坐标的波函数,在微扰论的框架下计算了E^l∑_g⁺态氢分子与基态氢分子取cross构型时的中长程相互作用。结果表明,该相互作用在分子间距6.5α₀附近存在着一个活化能势垒,在4.5α₀附近显示出较强的化学键行为。 关键词：     

Hamiltonian Structures on Coadjoint Orbits of Semidirect Product G = Diff+(S1) ? < C∞(S1, ?)

We consider the semidirect product of diffeomorphisms of the circle D=Diff₊(S ¹) and C (S ¹, ) functions, classify its coadjoint orbits and treat dynamical systems, related to corresponding Lie algebra centrally extended by the Kac-Moody, Virasoro and semidirect product cocycles with arbitrary coefficients. The three-Hamiltonian (in the case of the generalized DWW-type models) and bi-Hamiltonian (for KdV-type models) structures are found and used in the proof of their complete integrability.     

Ar+ laser-induced fluorescence spectra of Cs2: The E1Σu+ and (1) 1Πg electronic states

Laser-induced fluorescence of Cs₂ molecules in the infrared (1.15–2.5 μm) and the visible (505–545 nm) regions has been observed using several excitation wavelengths from an argonion laser. Accurate molecular constants and potential energy curves for the pumped E¹Σ_u⁺ state and the first excited gerade ¹Π state are derived from more than 1300 fluorescence lines precisely measured with a high-resolution Fourier transform interferometer. The main molecular constants for the states are

     

	$\text{T}{}_{\mathrm{e}}\text{(}\text{cm}{}^{\mathrm{?1}}\text{)}$	$\text{ω}{}_{\mathrm{e}}\text{(}\text{cm}{}^{\mathrm{?1}}\text{)}$	$\text{B}{}_{\mathrm{e}}\text{(}\text{cm}{}^{\mathrm{?1}}\text{)}$	$\text{R}{}_{\mathrm{e}}\text{(}\text{A}\text{?}\text{)}$
$\text{E}{}^1\text{Σ}{}_{\mathrm{u}}{}^{\mathrm{+}}$	20195.23	29.10	0.00891	5.340733
(1) ${}^1\text{Π}{}_{\mathrm{g}}$	13913.42	18.44	0.00781	5.697722