Coupled-Channel Optical Calculations for e＋-Rb Collision at Intermediate Energies

We present the calculation of total cross sections for positron scattering by Rb at intermediate energies by using the coupled-channel optical method, in which an equivalent-local optical potential has been used to describe the continuum and rearrangement process. The present total cross sections are in good agreement with the measurements of Parikh et al. [Phys. Rev. A 47 （1993） 1535] and other theoretical calculation results. Our results show three peaks in the vicinity of 47eV, which have not been found in the previous measurements and theoretical calculations.     

Calculations of state-selective differential cross sections for charge transfer in collisions between O3+ and H2

The non-dissociative charge-transfer processes in collisions between O^3＋ and H2 are investigated by using the quantum-mechanical molecular-orbital coupled-channel （QMOCC） method. The adiabatic potentials and radial coupling matrix elements utilized in the QMOCC calculations are obtained with the spin-coupled valence-bond approach. Electronic and vibrational state-selective differential cross sections are presented for projectile energies of 0.1, 1.0 and 10.0eV/u in the H2 orientation angles of 45° and 89°. The electronic and the vibrational state-selective differential cross sections show similar behaviours： they decrease as the scattering angle increases, and beyond a specific angle the oscillating structures appear. Moreover, it is also found that the vibrational state-selective differential cross sections are strongly orientation-dependent, which provides a possibility to determine the orientations of molecule H2 by identifying the vibrational state-selective differential scattering processes.     

Low Energy Scattering of Electrons by Sodium

The low energy scattering of electrons by sodium at incident energies up to ionization threshold are calculated by applying the momentum space coupled-channel-optical （CCO） method. The present results are in good agreement with the previous experimental and theoretical results. Furthermore, three resonances in the total cross sections observed by previous experiments are proved by the present calculation.     

Differential cross sections of elastic electron scattering from CH4. CF4 and SF6 in the energy range l00-700eV

We investigate the differential cross sections （DCS） of elastic electron scattering from CH4, CF4 and SF6 at six impact energies in a range of 100 700eV by employing the independent atom model （IAM） together with the relativistic partial waves. The atom is present in an optical potential which is complex, spherically symmetric, and energy dependent. The optical potential of the atom is the sum of the direct static, dynamic polarization, local exchange and modified absorption potentials. The results obtained by using a modified absorption potential show significant improvements on the unmodified absorption potential results. The present results are generally in good agreement with experimental data available. In addition, the present results indicate that the structure of molecule manifests the observable effects on electron- molecule scattering.[第一段]     

Optical potential approach for positron scattering by metastable 2~3S state of helium

The momentum space coupled channels optical(CCO) method for positron scattering has been extended to study the scattering of positrons by metastable helium for impact energies in the range from the positronium threshold up to high energies. Both the positronium formation and ionization continuum channels are included in the calculations via a complex equivalent local potential. The positronium formation, ionization, elastic and 2~3S–2~3P excitation, and total scattering cross sections are all presented and compared with the available information.     

Positronium Formation in e^＋-K Collision at Low Energies

Positronium (Ps) formation cross section for positron scattering on potassium is calculated at low impact energies (0.2-15.0eV). The present calculation uses an optical-model method with an equivalent local polarization potential. The results for the Ps (n = 1) and Ps (n = 2) formation cross sections are calculated and compared with the experimental measurements and other theoretical results.     

Coherent phase control in electron argon scattering in a bichromatic laser field

This paper theoretically investigates the coherent phase control in electron--argon scattering assisted by a bichromatic laser field. The laser field is composed of a fundamental component and its second harmonic. The incoming and out going states of electron are described by the Volkov wave functions, and the electron--target interaction is treated as a screening potential. Numerical results for differential cross section of multiphoton processes vs the phase difference between the two components of laser field are discussed for several scattering angles and impact energies.     

Excitation Energies of 1s^2 ns （6 ≤ n ≤ 9） States for Lithium-Like Systems from Z = 11 to 20

The non-relativistic energies of 1s^2 ns (6 ≤ n ≤ 9) states for the lithium-like systems from Z = 11 to 20 are calculated by using a full-core-plus-correlation (FCPC) method. The relativistic and mass-polarization effects on the energy are calculated by the first-order perturbation corrections. The correction from the quantumelectrodynamics effect is also included using effective nuclear charge. Based on these results and the quantum defect theory, the quantum defects of 1s^2ns series for these ions, as a function of energy, are determined. The comparisons between the ionization potentials for 1s^2ns states (6 ≤ n ≤ 9) obtained by the FCPC method and the semi-empirical method are carried out. The results show that their agreement is very well and the energies of all discrete states (n ≥ 10) below the ionization threshold of this series for the ions can be predicted by using their quantum defects.     

A New Semi-Empirical Method for Total Cross Sections of Electron Scattering from Spherical Polyatomic Molecules at 30-5000 eV

Electron scattering from spherical polyatomic molecules in the intermediate and high energy range is studied by employing the developed semi-empirical formula for electron scattering from simple diatomic molecules. The total cross sections of electron scattering from CF4 and CC14 are obtained over the incident energy range 30-5000 eV. The quantitative total cross sections are compared with the measurements and with the other calculations wherever available including the results derived from the additivity rule model and the correlated optical potential [Chin. Phys. Left. 21 (2004) 474], and good agreement is obtained over the incident energy range 30-5000eV. It is shown that the calculations derived from the semi-empirical formula are much closer to the measurements than other calculations. Finally, some quantitative information of the single Yukawa potential is also obtained.     

Dissociative Chemisorption of an H2（v,j） Molecule on Rigid Ni （100） Surface： Dependence on Surface Topologies and Initial Rovibrational States of the Molecules

The H2(v,j) Ni(100) collision system has been studied to understand the effects of the surface sites and initial rovibrational states of the molecule on molecule-surface interactions, by a quasiclassical molecular dynamic simulation method. Dissociative adsorption of an H2 molecule on the rigid Ni(100) surface is investigated at topologically different three sites of the surface. Interaction between the molecule and Ni surface was described by a London-Eyring-Polani-Sato (LEPS) potential. Dissociative chemisorption probabilities of the H2(v, j) molecule on various sites of the surface are presented as a function of the translation energies between 0.001-1.0eV. The probabilities obtained at each collision site have unique behaviour. At lower collision energies, indirect processes enhance the reactivity, effects of the rotational excitations and impact sites on the reactivity are more pronounced. The results are compared with the available studies. The physical mechanisms underlying the results and quantum effects are discussed.     

Ab initio calculation on accurate analytic potential energy functions and harmonic frequencies of c^3∑g^＋ and B^1-Пu states of dimer 7Li2

The comparison between single-point energy scanning （SPES） and geometry optimization （OPT） in determining the equilibrium geometries of c^3∑g^＋ and B^1-Пu states of dimer 7Li2 is made at numerous basis sets by using a symmetryadapted-cluster configuration-interaztion （SAC-CI） method in the Gaussian 03 program package. In this paper the difference of the equilibrium geometries obtained by SPES and by OPT is reported. The results obtained by SPES are found to be more reasonable than those obtained by OPT in full active space at the present SAC-CI level of theory. And the conclusion is attained that the cc-PVTZ is a most suitable basis set for these states. The calculated dissociation energies and equilibrium geometries are 0.8818 eV and 0.3090 nm for c^3∑g^＋ state, and 0.3668 eV and 0.2932 nm for B^1-Пu state respectively. The potential energy curves are calculated over a wide internuclear distance range from about 2.5α0 to 37α0 and have a least-squares fit into the Murrell-Sorbie function. According to the calculated analytic potential energy functions, the harmonic frequencies （We） and other spectroscopic data （ωeXe, Be and αe） are calculated. Comparison of the theoretical determinations at present work with the experiments and other theories clearly shows that the present work is the most complete effort and thus represents an improvement over previous theoretical results.     

Calculation of Total Cross Sections for Positron Scattering by Lithium at Intermediate Energies

The total cross sections for positron scattering by lithium at intermediate energies (10-200eV) are calculated by using the coupled-channel optical method with a complex equivalent-local polarization potential which incorporates ionization continuum and positronium (Ps) formation channels contributions into the coupled channels framework. The effects of the two-body Ps rearrangement and three-body ionization process on the total crosss ection are found to be significant at lower energies and this effect is not negligible up to 30 eV. Compared to the available theoretical data, the predicted total cross sections agree quite well with the calculations of McAlinden et al. [J. Phys. B: At. Mol. Opt. Phys. 30 (1997)1543] and Campbell et al. [Nucl. Instrum. Methods Phys. B 143 (199s) 41]     

Total Cross Sections for Electron Scattering from the Isoelectronic （Z = 14） Molecules （C2H2, CO, HCN and N2） at 100－5000eV

A complex optical model potential correlated by the conception of bonded atom, which considers the overlapping effect of electron clouds between the two atoms in a molecule, is firstly employed to calculate the total cross sections for electron scattering from the isoelectronic (Z = 14) molecules (C2H2, CO, HCN, and N2) at 100-5000 eV using the additivity rule at the Hartree-Fock level. The difference between the bonded atom and the free one is that the overlapping effect of electron clouds of bonded atoms in molecules is considered. The quantitative molecular total cross section results are compared with the experimental data and with the other calculations wherever available and good agreement is obtained above 100 eV. It is shown that the additivity rule along with the complex optical model potential considering the overlapping effect of electron clouds can give the results better than that uncorrelated by it. The correlating calculations are much closer to the experiments than the spherical-complex-optical-potential results in the lower energy region [Phys. Rev. A 45 (1992) 202]. Therefore,considering the overlapping effect of electron clouds in the complex optical potential could be helpful for the better accuracy of the total cross section calculations of electron scattering from molecules.     

Relativistic Configuration Interaction Treatment of Generalized Oscillator Strength for Krypton

A fully relativistic configuration interaction method is developed to investigate the transition energies and general oscillator strengths of the lower lying states of krypton, for both optically allowed and optically forbidden transitions. The calculated results are in agreement with the recent experimental measurements. The calculated transition energies for the 5s and 5s＇ transitions are 9.970 and 10. 717eV, which agree with the experimental data of 10.033 and 10.643 eV. The calculated oscillator strengths are 0.211 and 0. 170, comparable with the experimental results 0.214（±0.012） and 0.194 （±0.012）, respectively. The momentum transfer positions （K^2 in a.u.） of the minimum and maximum GOSs in the 4s^24p^6 → 4s^24p^5 （5s ＋ 5s＇） transitions are 1.105 and 2.225, comparable with the measurements results 1.24 and 2.97 [Phys. Rev. A 67 （2003） 062708].     

A First Principles Study on mAlZn-nNO Complex Doped ZnO

P-type conduction is a great challenge for the full utilization of ZnO due to low dopant solubility and high acceptor ionization energy. We investigate formation energies and transition levels of the defect complex m AlZn-nNO in ZnO by the first principles. The formation and ionization energies for isolated mNO in ZnO are 1.17eV and 0.439eV, respectively. Among all complexes investigated here, formation and ionization energies of the complex AlZn-2NO can be reduced to 0.632eV and 0.292eV, respectively, which indicates that the defect complex is a relative better candidate for p-type ZnO. However, the results calculated from density of states show that 4AlZn-NO doped ZnO takes on n-type conduction.     

Resonances in Positron-Mg Scattering

We present the results for resonances in positron-Mg scattering at low impact energy （0-5.0eV） by using the momentum space coupled-channel optical （CCO） method in momentum space. The S-partial wave resonance at 3.880eV, P-partial wave resonance at 4.020eV, and D-partial wave resonance at 4.267eV are found.     

Electron scattering from molecule CH4 at 10-5000eV

Electron scattering from molecules in the intermediate- and high-energy range is investigated employing the developed semi-empirical formula for electron scattering from diatomic molecules. Total cross sections of e-CH4 scattering are obtained over an incident energy range of 10--5000eV. The results agree well with other available experimental and theoretical data. According to our formula, some quantitative information of single Yukawa potential are also obtained.     

Modulation of electrical and optical properties of gallium-doped ZnO films by radio frequency magnetron sputtering

Ga-doped ZnO(GZO) films are prepared on amorphous glass substrates at room temperature by radio frequency magnetron sputtering.The results reveal that the gallium doping efficiency,which will have an important influence on the electrical and optical properties of the film,can be governed greatly by the deposition pressure and film thickness.The position shifts of the ZnO(002) peaks in X-ray diffraction(XRD) measurements and the varied Hall mobility and carrier concentration confirms this result.The low Hall mobility is attributed to the grain boundary barrier scattering.The estimated height of barrier decreases with the increase of carrier concentration,and the trapping state density is nearly constant.According to defect formation energies and relevant chemical reactions,the photoluminescence(PL) peaks at 2.46 eV and 3.07 eV are attributed to oxygen vacancies and zinc vacancies,respectively.The substitution of more Ga atoms for Zn vacancies with the increase in film thickness is also confirmed by the PL spectrum.The obvious blueshift of the optical bandgap with an increase of carrier concentration is explained well by the Burstein-Moss(BM) effect.The bandgap difference between 3.18 eV and 3.37 eV,about 0.2 eV,is attributed to the metal-semiconductor transition.     

Scattering properties of the ultracold 133Cs2 triplet state

The elastic scattering properties of ultracold 133Cs2 triplet state are investigated in detail.We construct a potential curve of the 133Cs2 triplet state,based on the latest ab initio molecular potential data and show how the scattering parameters are obtained by using three methods:the Numerov method,the semiclassical method and the variable phase method,where the scattering lengths of the 133Cs2 triplet state,i.e.301.79a0,300.67a0 and 310.81a0 are obtained respectively,with a0 being the Bohr radius.We also calculate the effective range and the number of bound states for the 133Cs2 triplet state.Our results are in agreement with the recent experimental data and the theoretical calculations.This confirms that the results of the scattering properties of the ultracold 133Cs2 triplet state,calculated by using these three methods,are reliable.     

Differential and Integral Cross Sections for Electron Impact Excitation of Lithium

The differential and integral cross sections for electron impact excitation of lithium from the ground state 1s22s to excited states 1s22p, 1s23l （l=s, p, d） and 1s24l （l=s, p, d, f）at incident energies ranging from 5 eV to 25 eV are calculated by using a full relativistic distorted wave method. The target state wavefunctions are calculated by using the Grasp92 code. The continuum orbitals are computed in the distorted-wave approximation, in which the direct and exchange potentials among all the electrons are included. A part of the cross sections are compared with the available experimental data and with the previous theoretical values. It is found that, for the integral cross sections, the present calculations are in good agreement with the time-independent distorted wave method calculation, for differential cross sections, our results agree with the experimental data very well.