Partial wave scattering cross sectionsfor He--HBr collision

A new anisotropic potential is fitted to {\it ab initio} data. The close-coupling approach is utilized to calculate state-to-state rotational excitation partial wave cross sections for elastic and inelastic collisions of He atom with HBr molecule based on the fitted potential. The calculation is performed separately at the incident energies: 75, 100 and 200~meV.The tendency of the elastic and inelastic rotational excitation partial wave cross sections varying with total angular quantum number $J$ is obtained.     

Influence of Isotope Substitution Helium Atom on Partial Cross Sections in He-HF Collisions

Close-coupling equation and anisotropic potential developed in our previous research are applied to HE-SHe （4He, 6He, 8He,10He） collision system, and partial cross sections （PCSs） at the incident energy of 40 me V are calculated. By analyzing the differences of these PCSs, change rules of PCSs with the increase of partial wave number, and with the change of the mass of isotope substitution helium atom are obtained. The results show that excitation PCSs converge faster than elastic PCSs for collision energy and each of systems considered here. Also excitation PCSs converge more rapidly for high-excited states. Tail effect is present only in elastic scattering and low-excited states but not in high- excited states. With the increase of the mass of isotope substitution helium atom, converging speed of elastic, total inelastic, and state-to-state excitation PCS slows down, and the maxima of these PCSs undergoes a regular change.     

The effect of the attractive well of the potential energy surface for Ne--HCl on rotationally inelastic partial wave cross sections

An interaction potential of the Ne-HC1 van der Waals complex is obtained by utilizing the Huxley analytic potential function to fit the accurate interaction energy data, which have been computed at the coupled cluster singles and doubles including connected triple excitations level and with the augmented correlation consistent polarized valence quintuple zeta basis set extended with a set of 3s3p2dlflg mid-bond functions [CCSD （T）/aug-cc-pV5Z-33211]. The close coupling calculation of state-to-state partial cross sections for collision of Ne with HC1 is first performed by employing the fitted interaction potential. This calculation is performed at the incident energies： 40, 60, 75 and 100 meV, separately. The effects of the long-range attractive and the short-range anisotropic interactions on the inelastic state-to-state partial cross sections are discussed in detail. Two maxima are present in the rotationally inelastic partial cross sections and they originate from different mechanisms.[第一段]     

Investigations on molecular constants of the CD（X^2∏） radical and elastic collisions between ground-state C and D atoms at low temperatures

The potential energy curve of the CD(X~2Π) radical is obtained using the coupled-cluster singles-doublesapproximate-triples [CCSD(T)] theory in combination with the correlation-consistent quintuple basis set augmented with diffuse functions,aug-cc-pV5Z.The potential energy curve is fitted to the Murrell-Sorbie function,which is used to determine the spectroscopic parameters.The obtained D0,De,Re,ωe,ωeχe,αe and Be values are 3.4971 eV,3.6261 eV,0.11197 nm,2097.661 cm 1,34.6963 cm 1,0.2083 cm 1 and 7.7962 cm 1,respectively,which conform almost perfectly to the available measurements.With the potential obtained at the UCCSD(T)/aug-cc-pV5Z level of theory,a total of 24 vibrational states have been predicted for the first time when J = 0 by solving the radial Schr¨odinger equation of nuclear motion.The complete vibrational levels,the classical turning points,the inertial rotation constants and centrifugal distortion constants are reproduced from the CD(X~2Π) potential when J = 0,and are in excellent agreement with the available measurements.The total and the various partial-wave cross sections are calculated for the elastic collisions between the ground-state C and D atoms at energies from 1.0×10 11 to 1.0×10 4 a.u.when the two atoms approach each other along the CD(X~2Π) potential energy curve.Only one shape resonance is found in the total elastic cross sections,and the resonant energy is 8.36×10 6 a.u.The results show that the shape of the total elastic cross section is mainly dominated by the s partial wave at very low temperatures.Because of the weak shape resonances coming from higher partial waves,most of them are passed into oblivion by the strong total elastic cross sections.     

Cross Section of Heavy Ion Reaction （14.5 MeV/u） ^132Xe ＋ Bi

We investigate the cross section of the heavy ion reaction （14.5 MeV/u） ^132Xe ＋ Bi by using a CR-39 plastic track detector. The target-detector assembly is exposed at UNILAC beam facility of GSI, Germany. After etching under appropriate etching conditions, the detector is scanned for multipronged events produced as a result of interactions of projectile ions with target atoms. The elastic events are separated from binary events and used for the determination of the quarter-point angle. The quarter-point angle obtained is used to determine the total reaction cross section. The total experimental reaction cross section is determined by using statistics of inelastic events of two-pronged and higher multiplicity events. The experimental reaction cross sections determined by using elastic and inelastic data observed in the reaction under study are found to be in good agreement with the theoretically calculated value of reaction cross section using a sharp cutoff model.     

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]     

Formation of hydrogen atom in 2s state in proton–sodium inelastic scattering

The inelastic collision of protons with sodium atoms are treated for the first time within the framework of the coupledstatic and frozen core approximations. The method is used for calculating partial and total cross-sections with the assumption that only two channels(elastic and hydrogen formation in 2s state) are open. In each case, the calculations are carried out for seven values of the total angular momentum l(0≤ l≤ 6). The target is described using the Clementi Roetti wave functions within the framework of the one valence electron model. We use Lipmann–Swinger equation to solve the derived equations of the problem, then apply an iterative numerical method to obtain the code of computer to calculate iterative partial cross-sections. This can be done through calculating the reactance matrix at different values of considered energies to obtain the transition matrix that gives partial and total cross sections. The present results for total hydrogen(2s state)formation cross sections are in agreement with results of other available ones in wide range of incident energy.     

Electron impact total(elastic+inelastic) cross sections with simple molecules consisting of N & O atoms at 100-1600eV

A model complex optical potential rewritten by the conception of bonded atom, which considers the overlapping effect of electron cloud, is employed to calculate the total (elastic + inelastic) cross sections with simple molecules (N2, O2, NO2, NO, N2O) consisting of N & O atoms over an incident energy range of 100 - 1600 eV by the use of additivity rule at Roothaan-Hartree-Fock level. In the study, the complex optical potential composed of static, exchange, correlation polarization plus absorption contributions firstly uses bonded-atom conception. The qualitative results are compared with experimental data and other calculations wherever available and good agreement is obtained. The total cross sections of electron-molecule scattering above 100 eV can be successfully calculated.     

An Empirical Formula Approach to Total Cross Sections for Electron Scattering on Polyatomic Molecules

Considering the real experimental process of e-molecule scattering a new empirical formula has been developed to calculate the total cross sections （TOSs） for electron scattering on polyatomic molecules （CH4, C2H2, CH3OH and CH3F）. The present results are compared with other available theoretical results and experimental data. The new formula incorporates an energy factor f（E） to represent the elastic and inelastic changing process during experiments. It depends on no adjustable parameters and has also extended the validity of the empirical approaches to lower energy range further.     

Monte Carlo Simulation on Energy Deposition of Low-Energy Electrons in Liquid Water

A Monte Carlo approach to simulate the transport and energy deposition of low energy electrons (E0≤10keV) in liquid water is presented. The elastic scattering of electrons is described by Mott cross section, which is derived from the relativistic wave equation of Dirac. The inelastic scattering model of electrons is based on the dielectric response theory with exchange effect included. A new method of sampling various inelastic scattering events is proposed in the simulation. Using the approach stated, the spatial distribution of inelastic scattering events and energy deposition of electrons in liquid water are computed and the results are compared with other theoretical studies.     

He-HF（DF，TF）碰撞体系分波截面的理论计算

运用质心变换-拟合方法,使用Murrell-Sorbie势能函数拟合在对称性匹配微扰理论下精确计算He-HF体系的相互作用能数据,得到了He原子与同位素分子HF（DF,TF）复合物的相互作用势的解析形式.完成了入射He原子能量从30 meV至120 meV时,He-HF（DF,TF）碰撞体系分波截面的密耦计算,获得了分波截面等信息,进一步讨论了分波截面的变化趋势及特征,并确定了He-HF（DF,TF）碰撞体系开始产生弹性和非弹性散射的有效相互作用范围. 关键词： He-HF（DF TF）复合物 密耦近似 分波截面 质心偏移     

He-NO碰撞体系分波截面的理论计算

首先用Huxley势函数拟合在RCCSD(T)/aug-cc-pVTZ bf理论水平下计算的He-NO相互作用能数据,从而得到了He原子与NO分子相互作用各向异性势;然后用密耦近似方法计算了He-NO碰撞体系的总分波截面、弹性分波截面和非弹性分波截面,并总结了分波截面的变化规律.计算结果表明,拟合势较好地描述了He-NO系统相互作用的各向异性特征,利用碰撞体系分子间势的量子化学从头计算结果,可解决势能参数难以确定的问题,对进一步研究原子与分子碰撞机理有一定参考价值.     

Effect of elastic scattering on the kinetics of mesic atom formation

The differential, total and transport elastic cross sections are calculated with an adiabatic effective (µ^––H) potential and with regard to inelastic transitions. The elastic cross section is greater than the inelastic one by an order of value in the atomic-capture energy region. The excess increases with particle mass. The effect of the elastic scattering on the energy distribution of Coulomb capture is considered within the approximation of continuous elastic energy losses. An appreciable increase of the capture probability due to elastic scattering is obtained in the low-energy region.     

低能He-H2(D2,T2)碰撞分波截面计算

采用Tang Toennes势模型 ,当入射氦原子能量是E =0 .0 5eV时 ,计算了He -H2 (D2 ,T2 )弹性分波截面和非弹性激发分波截面随量子数的变化。     

Scattering of e± from N2 in the energy range 1 eV–10 keV

The differential, integrated elastic, inelastic, total, momentum transfer, viscosity, and ionisation cross sections for electron and positron scattering from the homonuclear diatomic nitrogen molecule over an incident energy range of 1?eV–10?keV are calculated using the additivity rule. Dirac partial wave analysis is employed to calculate the cross sections of the constituent atoms of molecules, using a complex optical model potential (OPM). Comparison of our results of the additivity rule with the available experimental data and other theoretical predictions is presented. Our findings produce reasonable results in intermediate and high energies.     

He-HI碰撞的转动激发分波截面

基于作者所发展的分子间相互作用势,采用密耦方法计算了入射He原子能量分别为40,75和100　meV时与HI分子碰撞的弹性和非弹性分波截面.研究表明：激发分波截面比弹性分波截面收敛得快;激发态越高,激发分波截面收敛得越快;能量越高,激发分波截面收敛得越慢. 关键词： 分波截面 密耦方法 He-HI复合物     

Rotational inelastic scattering of Li-N2 and Li-CO systems

A non-perturbative approach to rotationally inelastic scattering is discussed. The method is applicable regardless of the magnitude of the coupling strength for a certain class of potential functions if the energy transfer is either small or equal to zero. Various cross sections for rotational transition (0 → 2) are calculated for Li-N₂ and Li-CO systems with an assumption that the diatomic molecules are rigid. With reasonable choice of potential parameters, the calculated elastic differential cross sections agree well with the available experimental results. The inelastic differential cross sections are found peaked in the backward hemisphere for both systems.