Scaling of cross-sections for asymmetric (e, 3e) process on helium-like ions by fast electrons

An approximate simple scaling law is obtained for asymmetric (e, 3e) process on helium-like ions for double ionization by fast electrons. It is based on the equation (Z ^′3π) exp[-Z(r₁ + r₂)],Z′ = Z – (5/16) for ground state wave function of helium-like ions and Z^′2 scaling of energies. The scaling law is found to work very well if the lower energy electron is ejected along the momentum transfer direction and the other one is ejected in the opposite direction. It also works quite well if this electron is ejected within about 90° of the momentum transfer direction with the other electron going in the opposite direction. The scaling law becomes increasingly accurate as the target nuclear charge and the energy increase.     

Electron-positron scaling in bound state models

We investigate scaling assuming a generalized vector meson dominance picture. The vector mesons are described as relativistic quark-antiquark bound states by a Bethe-Salpeter equation which yields the mass spectrum and the coupling to e⁺e^? pairs. We discuss the spin structure and find that scaling can occur only for a γ_μ type amplitude. We solve the BS equation using a generalized WKB approximation and find scaling, independent of the detailed shape of the interaction. This means that scaling in e⁺e^? annihilation does not select a particular “confinement potential”. The scaling constant depends on the current renormalization constant and on the details of the relativistic spin structure.     

Accurate potential energy function and spectroscopic study of the X^2∑＋, A^2П and B^2∑＋ states of the CP radical

This paper calculates the equilibrium internuclear separations, the harmonic frequencies and the potential energy curves of the X^2∑＋, A^2П and B^2∑＋ states of the CP radical by the highly accurate valence internally contracted multireference configuration interaction method with correlation-consistent basis sets （aug-cc-pV6Z for C atom and aug-cc-pVQZ for P atom）. The potential energy curves are all fitted with the analytic potential energy function by the least-square fitting. Employing the analytic potential energy function, we determine the spectroscopic constants （Be, αe and ωeχe） of these states. For the X2∑＋ state, the obtained values of De, Be, αe, ωeχe, Re and ωe are 5.4831 eV, 0.792119 cm-1, 0.005521 cm-1, 6.89653 cm-1, 0.15683 nm, 12535.11 cm-1, respectively. For the A2H state, the present values of De, Be,αe, ωeχe, Re and We are 4.586 eV, 0.703333 cm-1, 0.005458 cm-1, 6.03398 cm-1, 0.16613 nm, 1057.89 cm-1, respectively. For the B2E＋ state, the present values of De, Be, αe, ωeχe, Re and We are 3.506 eV, 0.677561 cm-1, 0.00603298 cm-1, 5.68809 cm-1, 0.1696 nm, 822.554 cm-1, respectively. For these states, the vibrational states with the rotational quantum number J equals zero （J = 0） are studied by solving the radial nuclear Schr6dinger equation using the Numerov method. For each vibrational state, the vibrational level, the classical turning points, the rotational inertial and the centrifugal distortion constants are calculated. Comparison is made with recent theoretical and experimental results.     

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     

Spin-orbit coupling in the ground and low-lying excited states of HF<Superscript>+</Superscript> and HF<Superscript>-</Superscript>

Electronic structure and spectroscopic properties B _e, ω_e, ω_e x _e, α_e, T _e of ground state and the low-lying excited states of HF⁺ and HF^- molecular ions were investigated within scalar relativistic multireference configuration interaction with single and double excitations framework using the GAMESS-US program package. All potential energy curves (PECs) were calculated using the relativistic complete active space self-consistent field/spin-orbit multi-configuration quasi-degenerate perturbation theory (CASSCF/SO-MCQDPT). The curves are all fitted to the analytical potential energy function (APEF), from which accurate spectroscopic constants are derived. The spin-orbit splitting was also been studied, the split value of X²P^{2}{\rm \Pi} state of HF⁺ is determined to be 288.38 cm^-1. The calculated properties are in good agreement with the available experimental value. Spectroscopic constants of the ground states of HF^- that have never been observed in experiment are obtained. These curves provide an interpretation of the known experimental observations on this system and suggest a number of further experiments which possible provide a critical test of this data.     

The electrostatic persistence length of polymers beyond the OSF limit

We use large-scale Monte Carlo simulations to test scaling theories for the electrostatic persistence length l _e of isolated, uniformly charged polymers with Debye-Hückel intrachain interactions in the limit where the screening length κ^-1 exceeds the intrinsic persistence length of the chains. Our simulations cover a significantly larger part of the parameter space than previous studies. We observe no significant deviations from the prediction l _e∝κ^-2 by Khokhlov and Khachaturian which is based on applying the Odijk-Skolnick-Fixman theories of electrostatic bending rigidity and electrostatically excluded volume to the stretched de Gennes-Pincus-Velasco-Brochard polyelectrolyte blob chain. A linear or sublinear dependence of the persistence length on the screening length can be ruled out. We show that previous results pointing into this direction are due to a combination of excluded-volume and finite chain length effects. The paper emphasizes the role of scaling arguments in the development of useful representations for experimental and simulation data. Received 12 February 2002     

Kinetics of radiation cooling of fullerenes

Emission from fullerene molecules excited by means of electron impact in crossed beams under conditions of single collisions between electrons and C₆₀ molecules in a kinetic energy range E _e from 25 to 100 eV was studied experimentally. Emission spectra in a wavelength range from 300 to 800 nm; the emission excitation functions and the temperature of emitting molecules as a function of E _e were measured with a resolution of 1.6–3.2 nm. The contribution to emission from ionized C ₆₀ ^+* molecules has been determined and data on the emissivity of the C ₆₀ ^+* ion have been obtained. It has been shown that the emission spectra can be well approximated with the spectral distribution of thermal emission from a black body (Planck’s formula), taking into account the lowering of emissivity for a small particle. The emission can be observed starting with electron energy of about 27 eV; the emission excitation function is of a nonresonant form, peaking at an energy of E _e ≈70 eV. As E _e is increased, the temperature of emitting particles rises and reaches its maximum value of 3100–3200 K at E _e ≈47 eV.     

采用多参考组态相互作用方法研究AsN( X1 Σ+ )自由基的光谱常数与分子常数

采用内收缩多参考组态相互作用方法和相关一致基对AsN(X ¹ Σ⁺)自由基的势能曲线进行了研究. 计算过程中对两原子分别采用不同基组,As原子为aug-cc-pV5Z基组,N原子为aug-cc-pV6Z基组. 通过最小二乘法将势能曲线拟合成Murrell-Sorbie函数,并进一步计算得到AsN(X ¹ Σ⁺)自由基的光谱常数.光谱常数分别为D_e=4.97 eV,R_e=0.16259 nm, ω_e=1061.14 cm^-1, ω_ex_e=5.4715 cm^-1, B_e=0.53919 cm^-1和α_e=0.003409 cm^-1. 通过比较发现它们与实验值符合非常好. 利用得到的解析势能函数, 求解双原子分子核运动的径向Schrödinger方程, 找到了J=0时该自由基存在的全部67个振动态. 对于每一振动态, 分别计算了振动能级、经典转折点、惯性转动常数和离心畸变常数. 与实验结果比较后发现,计算结果达到了很高的计算精度. 关键词： AsN 势能曲线 光谱常数 分子常数     

密度泛函方法对SiO分子基态（X 1Σ+）势能函数的研究

利用密度泛函B3P86方法,分别选用STO-3G,D95^**,6-311G,6-311++G,6-311++G^**,cc-PVTZ基组对SiO分子基态(X¹Σ⁺)进行结构优化计算.通过比较得出,cc-PVTZ基组为对SiO分子基态(X¹Σ⁺)进行结构优化最优基组的结论.使用密度泛函B3P86方法,选用cc-PVTZ基组进 关键词： B3P86 SiO 势能函数 光谱常数     

Directed polymers in a random environment: Some results on fluctuations

We consider a polymer model on ℤ ₊ ^d where to each edgee is associated a random variable v(e). A polymer configuration is represented by a directed pathr and has a weight exp[-β ∑ _e ∈r ν(e)], withβ=1/T the inverse temperature. We extend some rigorous results that have been obtained for the ground state of this model to finite temperatures. In particular we obtain some upper and lower bounds on sample-to-sample free energy fluctuations, and also rigorous scaling inequalities between the exponents describing free energy fluctuations and transversal displacements of polymer configurations     

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     

An ab initio investigation of the low-lying electronic states of BeH

Potential energy curves(PECs) for the ground state(X 2 Σ +) and the four excited electronic states(A 2 Π,B 2 Π,C 2 Σ +,4 Π) of a BeH molecule are calculated using the multi-configuration reference single and double excited configuration interaction(MRCI) approach in combination with the aug-cc-pVTZ basis sets.The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm,and the equilibrium bond length R e and the vertical excited energy T e are determined directly.It is evident that the X2Σ+,A2Π,B2Π,C2Σ+ states are bound and 4Π is a repulsive excited state.With the potentials,all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero(J = 0) by numerically solving the radial Schr¨odinger equation of nuclear motion.Then the spectroscopic data are obtained including the rotation coupling constant ω e,the anharmonic constant ωexe,the equilibrium rotation constant Be,and the vibration-rotation coupling constant αe.These values are compared with the theoretical and experimental results currently available,showing that they are in agreement with each other.     

Estimating the entropy of liquids from atom–atom radial distribution functions: silica,beryllium fluoride and water

Molecular dynamics simulations of water, liquid beryllium fluoride and silica melt are used to study the accuracy with which the entropy of ionic and molecular liquids can be estimated from atom–atom radial distribution function data. The pair correlation entropy is demonstrated to be sufficiently accurate that the density–temperature regime of anomalous behaviour as well as the strength of the entropy anomaly can be predicted reliably for both ionic melts as well as different rigid-body pair potentials for water. Errors in the total thermodynamic entropy for ionic melts due to the pair correlation approximation are of the order of 10% or less for most state points, but can be significantly larger in the anomalous regime at very low temperatures. In the case of water, the rigid-body constraints result in larger errors in the pair correlation approximation, between 20 and 30%, for most state points. Comparison of the excess entropy, S _e, of ionic melts with the pair correlation entropy, S ₂, shows that the temperature dependence of S _e is well described by T ^?2/5 scaling across both the normal and anomalous regimes, unlike in the case of S ₂. The residual multiparticle entropy, ΔS = S _e ? S ₂, shows a strong negative correlation with tetrahedral order in the anomalous regime.     

e + e − pair production in ultrarelativistic heavy-ion collisions at intermediate impact parameters

Using the semiclassical Green’s function in the Coulomb field, we analyze the probabilities of single and multiple e ⁺ e ⁻ pair production at a fixed impact parameter b between colliding ultrarelativistic heavy nuclei. We perform calculations in the Born approximation with respect to the parameter Z _Bα and exactly in Z _Aα, where Z _A and Z _B are the charge numbers of the corresponding nuclei. We also obtain the approximate formulas for the probabilities valid for Z _Aα, Z _Bα ≲ 1. The text was submitted by the authors in English.     

Theoretical investigations of spectroscopic parameters and molecular constants for electronic ground state of Cl2 and its isotopes

The potential energy curve of the Cl 2(X1Σg+) is investigated by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in combination with the largest correlation-consistent basis set, aug-cc-pV6Z, in the valence range. The theoretical spectroscopic parameters and the molecular constants of three isotopes, 35Cl2, 35Cl37Cl and 37Cl2, are studied. For the 35Cl2 (X1Σg+), the values of D0 , De , Re , ωe , ωeχe , αe and Be are obtained to be 2.3921 eV, 2.4264 eV, 0.19939 nm, 555.13 cm-1 , 2.6772 cm-1 , 0.001481 cm-1 and 0.24225 cm-1 , respectively. For the 35Cl37Cl(X1Σg+), the values of D0 , De , Re , ωe , ωeχe , αe and Be are calculated to be 2.3918 eV, 2.4257 eV, 0.19939 nm, 547.68 cm-1 , 2.6234 cm-1 , 0.00140 cm-1 and 0.23572 cm-1 , respectively. And for the 37C2 (X1Σg+), the values of D0 , De , Re , ωe , ωeχe , αe and Be are obtained to be 2.3923 eV, 2.4257 eV, 0.19939 nm, 540.06 cm-1 , 2.5556 cm-1 , 0.00139 cm-1 and 0.22919 cm-1 , respectively. These spectroscopic results are in good agreement with the available experimental data. With the potential of Cl2 molecule determined at the MRCI/aug-cc-pV6Z level of theory, the total of 59 vibrational states is predicted for each isotope when the rotational quantum number J equals zero (J = 0). The theoretical vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants are determined when J = 0, which are in excellent accordance with the available experimental findings.     

Inclusive electron production from heavy quarks in e+e− annihilation at 34.6 GeV center of mass energy

The production of electrons by bottom and charm hadrons has been studied in e⁺e^? annihilation at 34.6 GeV center of mass energy. It is observed that the b quark fragmentation function is peaked at large values of the scaling variable z with 〈z_b〉 = 0.84^{+0.15 + 0.15}_{?0.10 ? 0.11}. For c quarks 〈z_c〉 = 0.57^{+0.10 + 0.05}_{?0.09 ? 0.06} is observed. A forward-backward charge asymmetry of A = ?0.25 ± 0.22 was measured in b production.     

Electron cooling in three‐dimensional Dirac fermion systems at low temperature: Effect of screening

Hot electron cooling rate P, due to acoustic phonons, is investigated in three‐dimensional Dirac fermion systems at low temperature taking account of the screening of electron–acoustic phonon interaction. P is studied as a function of electron temperature T_e and electron concentration n_e. Screening is found to suppress P very significantly for about T_e < 0.5 K and its effect reduces considerably for about T_e > 1 K in Cd₃As₂. In Bloch–Grüneisen (BG) regime, for screened (unscreened) case the T_e dependence is P ～ T_e⁹(T_e⁵) and the n_e dependence gives P ～ n_e^–5/3 (n_e^–1/3). The T_e dependence is characteristic of 3D phonons and n_e dependence is characteristics of 3D Dirac fermions. The plot of P /T_e⁴ vs. T_e shows a maximum at temperature T_em which shifts to higher values for larger n_e. Interestingly, the maximum is nearly same for different n_e and T_em/n_e^1/3 being nearly constant. More importantly, we propose, the n_e dependent measurements of P would provide a clearer signature to identify 3D Dirac semimetal phase. (© 2016 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

Multiplicity distributions in e+e− annihilations at petra energies

Measurements of the charged multiplicities for hadron production in e⁺e^? annihilation in the center of mass energy range 9–32 GeV have been made. The average charged multiplicity has an energy dependence much stronger than ln s and similar to that reported for pp collisions. Quantitative differences are observed in the magnitude of both the average multiplicity 〈n_ch〉 and the dispersion D_ch for e⁺e^? and pp interactions at the same center of mass energy. 〈n_ch〉 and the ratio 〈n_ch/D_ch in e⁺e^? annihilations are significantly larger than in pp collisions and are found to be in overall agreement with QCD predictions. KNO scaling is seen to be satisfied.     

7Li2(X1Σ+g)分子的振动能级、转动惯量及离心畸变常数

使用密度泛函理论B3LYP和B3P86,以及组态相互作用方法CCSD(T)和QCISD, 利用多个基组对⁷Li₂(X¹Σ⁺_g)分子的平衡核间距(R_e)、谐振频率(ω_e)和离解能(D_e)进行了计算, 发现在CCSD(T)/cc-PVQZ理论水平下得到的结果(R_{e关键词： 解析势能函数 振动能级 转动惯量 离心畸变常数}