Calculation of Internal Energy and Pressure of Dense hydrogen Plasma by Direct Path Integral Monte Carlo Approach

The internal energy and pressure of dense hydrogen plasma are calculated by the direct path integral Monte Carlo approach. The Kelbg potential is used as interaction potentials both between electrons and between protons and electrons in the calculation. The complete formulae for internal energy and pressure in dense hydrogen plasma derived [or the simulation are presented. The correctness of the derived formulae are validated by the obtained simulation results. The numerical results are discussed in details.     

One-Range Addition Theorems in Terms of ψ^α -ETOs for STOs and Coulomb-Yukawa Like Correlated Interaction Potentials of Integer and Noninteger Indices

The expansion formulas in terms of complete orthonormal sets of ψ^α -exponential type orbitals are established for the Slater type orbitals and Coulomb-Yukawa-like correlated interaction potentials of integer and noninteger indices. These relations are used in obtaining their unsymmetrical and symmetrical one-range addition theorems. The final results are especially useful in the calculations of multicentre multielectron integrals occurring when Hartree-Fock-Roothaan and explicitly correlated methods are employed.     

Relativistic symmetry of position-dependent mass particles in a Coulomb field including tensor interaction

The spatially-dependent mass Dirac equation is solved exactly for attractive scalar and repulsive vector Coulomb potentials,including a tensor interaction under the spin and pseudospin symmetric limits.Closed forms of the energy eigenvalue equation and wave functions are obtained for arbitrary spin-orbit quantum number κ.Some numerical results are also given,and the effect of tensor interaction on the bound states is presented.It is shown that tensor interaction removes the degeneracy between two states in the spin doublets.We also investigate the effects of the spatially-dependent mass on the bound states under spin symmetric limit conditions in the absence of tensor interaction.     

Elastic Scattering of Ultracold ^133Cs and SSRb Atoms in Triplet State

Elastic scattering properties of the ultracold interaction for the triplet state of ^133Cs and ^85Rb atoms are studied using two kinds of potentials by the same phase Ф. One is the interpolation potential, and another is Lennard-Jones potential （LJl2,6 ）. The radial Schrodtinger equation is also solved using two computational methods, the semiclassical method （WKB）, and the Numerov method. Our results are found to be in an excellent agreement with the more recent theoretical values. It shows that the two potentials and methods are applicable for studying ultracold collisions between the mixing alkali atoms.     

Coulomb Potentials between Spherical and Deformed Nuclei

Coulomb potentials for spherical-deformed reaction as well as the conventional formulas. Our results approaches have quite different behaviours in the partners are calculated in terms of the double folding model show that the Coulomb potentials calculated with different internal region of the potential. Because fusion process is sensitive to the barrier height and the internal part of the potential, the fusion excitation function, especially the fusion barrier distribution, should provide a strict test of the interaction potentials. Therefore, we calculate the fusion excitation function and barrier distribution for the ^16O ＋^154Sm system with different versions of the Coulomb potentials, in comparison with the experimental results. It is found that the fusion excitation function and barrier distribution of ^16O＋^154Sm are obviously different for the different versions of the Coulomb potentials. By means of this comparison, we may conclude that the double folding model with the accurate approximate form can provide rather reasonable Coulomb potentials.     

Post-collision interactions and the polarization effect in （e, 2e） collisions of helium

A modified distorted-wave Born approximation (DWBA) method is used to calculate the triple differential cross sections (TDCSs) in a coplanar asymmetric geometry for the electron impact single ionization of a He (1s2) atom at intermediate and lower energies. The post-collision interaction and the polarization effect in (e, 2e) collisions of helium are considered in the calculations. The polarization potentials from the damping method and density functional theory (DFT) are compared. Theoretical results are compared with the recent experimental data.     

Structure,formation, and decay of ■NN system by Faddeev-AGS calculations

The Faddeev AGS equations for the coupled-channels ■NN-πΣN system with quantum numbers I=1/2 and S=0 are solved. Using separable potentials for the ■N-πΣ interaction, we calculate the transition probability for the(YK)I=0 + N→πΣN reaction. The possibility to observe the trace of the K-pp quasi-bound state in πΣN mass spectra was studied. Various types of chiral-based and phenomenological potentials are used to describe the ■N-πΣ interaction. Finally, we show that we can observe the signature of the K-pp quasi-bound state in the mass spectra, as well as the trace of branch points in the observables.     

Relativistic symmetry of position-dependent mass particle in Coulomb field including tensor interaction

The spatially-dependent mass Dirac equation is solved exactly for attractive scalar and repulsive vector Coulomb potentials including a tensor interaction under the spin and pseudospin symmetric limit. Closed forms of the energy eigenvalue equation and wave functions are obtained for arbitrary spin-orbit quantum number κ. Some numerical results are given too. The effect of the tensor interaction on the bound states is presented. It is shown that the tensor interaction removes the degeneracy between two states in the spin doublets. We also investigate the effects of the spatially-dependent mass on the bound states under the conditions of the spin symmetric limit in the absence of tensor interaction.     

Ab Initio Calculations of Differential Cross Sections for Single Charge Transfer in ^3He^2＋ ＋ ^4He Collisions

The single charge transfer process in ^3He^2＋ ＋ ^4He collisions is investigated using the quantum-mechanical molecular- orbital close-coupling method, in which the adiabatic potentials and radial couplings are calculated by using the ab initio multireference single- and double-excitation configuration interaction methods. The differential cross sections for the single charge transfer are presented at the laboratorial energies E = 6 keV and lOkeV for the projectile ^3He^2＋. Comparison with the existing data shows that the present results are better in agreement with the experimental measurements than other calculations in the dominant small angle scattering, which is attributed to the accurate calculations of the adiabatic potentials and the radial couplings.     

Systematic analysis of fusion barrier heights and positions for proton projectiles using the single folding model

The nuclear potentials between protons and different target nuclei are calculated by using the single folding model with the density-dependent nucleon-nucleon interaction.The fusion barrier heights and positions for proton projectiles fusing with different target nuclei with masses from 51 amu to 139 amu are systematically shown,with charge numbers and root-mean-square radii of the interacting nuclei.The parameterized formulas for the fusion barrier height and position are obtained for proton projectile fusing with the different nuclei.The calculated results of parameterized formulas are compared to empirical values,as well as those of the proximity potential and AkyüzWinther(AW) potential.It is shown that the calculated results agree perfectly with theirs.The parameterized formulas can reproduce the exact barrier heights and positions for proton fusion systems.     

Electron spectroscopy using excited atoms and photons; VIII penning ionization of the hydrogen halides

Electron spectra resulting from collisions of thermal 2³S metastable helium atoms with HF, HCl, HBr and HI are compared with the respective 584     

Theoretical investigation into dipole-moment functions of HF, HCl, and HBr molecules at small internuclear separations

Ab initio calculations of the dipole moment functions are performed within the united atom approximation in the first-order perturbation theory for the ground electronic states of HF, HCl and HBr molecules in the range of small internuclear separations. The calculation results are used for correction of the semi-empirical dipole-moment functions of these molecules obtained earlier. __________ Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 11, pp. 71–75, November, 2006.     

Infrared spectral line parameters of HBr and DBr at elevated temperatures

The electric dipole matrix elements <v'J'μvJ> for pure rotation and vibration-rotation transitions, with |;m|;<-40 and v<-v'<-6, have been derived for HBr and DBR by using the Rydberg-Klein-Rees (RKR) potentials and numerical solutions of the Schrödinger equation. An improved dipole-moment expansion was determined by fitting these matrix elements to the available experimental data on line intensities. A least squares analysis of the available line position constants gave an improved set of Dunham coefficients good for spectral lines with both large and small quantum numbers v and J. The results were then used to generate a compilation of individual line parameters for the Δv = 1 bands of HBr and DBr at temperatures up to 3000K. These parameters, together with previously compiled line parameters for HCl, HF, CO and NO, are being used for line-by-line calculations of radiance from a hot source as seen through an atmospheric path.     

Relationship between proton shielding constants and electric dipole moments in the hydrogen halides

The proton shielding constants of the hydrogen halides have been calculated employing a molecular wave function built from gauge-invariant atomic orbitals. Each of the molecular wave functions contains a single parameter which is determined from the observed dipole moment. Calculated and experimental values of the shielding constants for HF, HCl, HBr and HI agree to within approximately 10 per cent.     

Isotope effect and cluster size dependence for water and hydrated hydrogen halide clusters: multi-component molecular orbital approach

In order to explore the proton/deuteron (H/D) isotope effect on the structures, wavefunctions, and size dependence of water clusters, both electronic and nuclear wavefunctions are determined simultaneously. The optimized centres and the exponents for the nuclear orbitals indicate the Ubbelohde effect, i.e. the deuteron has weaker hydrogen bonding than the proton. Calculations are made also of hydrogen halide water clusters, Such as HF(H₂O)_n, HB_r(H₂O)_n, (n = 0–4), and their deuterated species. Only the hydrogen transferred ring structure is optimized for the protonic HBr (H₂O)₃ cluster, while both the hydrogen transferred and the non-transferred structures are obtained for the deuterated DBr (H₂O)₃ cluster under the one-particle multi-component treatment. The proton in the HF molecule is localized more than those in the HCl and HBr molecules, and no hydrogen transferred structures are obtained for HF water clusters.     

Study of pure rotation line shift in dipolar mixtures with a grid Fabry-Perot interferometer

The aim of this study is the frequency shift measurement of pure rotation lines for three strongly dipolar molecules: HF, HCl and HBr, each of them successively perturbed by one of the two others, under low pressure (1 to 2 bar). Measurements are made with a grid Fabry-Perot interferometer in the 16–100 cm^–1 region.     

Adsorption of HCl and HBr on Si(111): AES,ELS, and EID studies

The combined techniques in situ of Auger electron spectroscopy, electron energy loss spectroscopy, electron impact desorption, and work-function change measurement have been applied to the study of the adsorption of HCl and HBr on thermally cleaned Si(111) surfaces. Major results are summarized as follows: (1) HCl shows a fast adsorption to the saturation coverage of $\text{θ}{}_{\mathrm{s}}\text{? 0.3}$ (estimated using the continuum approximation) by the exposure of about 1 L at room temperature. (2) The average sticking probabilities for HCl and HBr are ～0.7. (3) Two adsorbed states of HCl or HBr at room temperature are discriminated. For HCl, the first state is characterized by the emission of ～1.2 eV ions and the electronic transition at 8.4 eV, which is subsequently converted to the second state characterized by the emission of ～3.2 eV ions and the electronic transitions at 7.0 and 8.4 eV. Heating the sample at ～800 K causes the desorption of hydrogen and the appearance of the Cl-related peaks at 6.0, 7.0, and 9.0 eV in the loss spectra. For HBr, the first and the second states are characterizied by the emission of ～1.2 and ～3.2 eV ions, respectively. The electronic transition is observed at 7.8 eV in both states. (4) It is proposed that HCl and HBr are adsorbed as molecules initially, which are subsequently dissociated into atoms spontaneously at room temperature.     

HX+2(X=Cl,Br)离子的密度函数理论(DFT)研究

选取密度泛函方法,采取6-311++G(2df,2pd)基组对单态HCl+2和HBr+2离子进行了理论计算.考虑到HF+2离子中D∞h结构可独立存在的事实,文中首次对HCl+2和HBr+2离子的包含D∞h在内的四种可能几何构型进行了优化计算;求得了Cl2与Br2的质子亲和能及Cl-ClH+与Br-BrH+的键分离能,丰富和完善了对HCl+2的理论计算,并对HBr+2离子存在的可能性进行了计算研究,结果预言HBr+2单态中Cs结构为其平衡结构.最后给出了HCl+2和HBr+2的热化学数据、力常数等数值,并给出了基态HBr+2离子的离解通道,从而给出其完全离解时的离解能,为该离子的分析势能函数的推导准备了必需的理论数据.     

Nitrogen-induced broadening and shifts of rotation-vibrational lines in the fundamental, first, second and third overtone bands of HI

We report experimental results on the previously unknown broadening and shifting coefficients in the fundamental and three overtone vibration-rotation bands of the HI molecule in mixtures with nitrogen gas. Our data are compared with the previously published results for the fundamental bands of the HF and HCl molecules. It is shown that the line shifts are dominated by the vibrational dependence of the isotropic part of the intermolecular interaction potential.     

Dunham potential energy coefficients of the hydrogen halides and carbon monoxide

The Dunham potential energy coefficients a_i, 0 ≤ i ≤ 6 (except 4 for HI) have been derived from spectroscopic data of hydrogen halides HF, HCl, HBr, and HI, and carbon monoxide in their ground electronic states. A full error analysis has produced standard deviations of both these a_i and further energy coefficients Y_lj. Comparison with experimental data shows good agreement; trends in the hydrogen halide series are discussed.