质子与乙烯分子碰撞的密度泛函理论研究(英文)

采用含时局域密度近似与分子动力学相结合的方法研究了不同入射速度的质子与乙烯分子碰撞的动力学。计算了质子的能量损失及碰撞后乙烯分子的电子和离子的运动状态, 研究了质子的入射方向及入射动能对整个系统的碰撞动力学的影响。计算结果表明, 当入射质子的动能较小（E_k0<250 eV）时, 在相同的入射速度下, 当质子垂直于分子平面入射时, 系统的电离最大, 质子俘获的电子多; 当质子的入射动能E_k0>250 eV时, 质子的能量损失与入射方向有密切的关系。In the framework of the time dependent local density approximation (TDLDA),which applied to valence electrons, coupled non adiabatically to molecular dynamics of ions, the microscopic mechanisms of collisions between energetic protons and ethylene are studied. Not only the amount of energy lost of the projectile, but also the electron and vibration excitations of the target are identified. In addition, the influences of the collision orientation on the energy loss of the proton and excitation dynamics of ethylene are discussed. It is found that the ionization is enhanced and more electrons are captured by the proton when the proton with the impact energy less than 250 eV moves perpendicularly to the molecular plane. A strong relation between the proton energy lost and the impact orientation is obtained when the impact energy is larger than 250 eV.     

强流电子束入射弯曲宏观石英管的导向效应研究

研究了强流（~129 nA）、 高能（1 500～1 900 eV）电子束在大角度(9°)弯曲宏观石英管中的导向效应。 实验分别测量了入射流强及能量对出射电子角分布值（FWHM）和传输效率的影响。 实验观察到出射电子角分布FWHM随着入射电子流强和入射电子能量增加变化均不明显; 发现电子传输效率随入射流强增加而增加, 但随入射能量增加而减小, 这与高电荷态离子导向中离子传输效率随入射能量增加而增加的现象相反。 分析发现, 与高电荷态离子导向机制不同, 电子束导向并非是由电子在石英管内壁的自组织充电过程引起的, 而是入射电子与管内壁弹性和非弹性散射碰撞共同作用的结果。 By using an incident electron beam with the high current and high energy, the guiding effect of the bended macroscopic quartz tube for the electron beam has been investigated. The angular distributions of outgoing electrons depending on the current and energy of incident electrons were measured. The dependences of electron transmitted fraction on energy and current of incident electrons are also shown. As the incident electron energy increasing, the electron transmitted fraction increases, but it decreases while the incident electron current increasing. The results have been compared with the present data. This work presents, the process of guiding electrons is essentially different from that of guiding highly charged ions, the guiding electron beam was caused by both elastic and inelastic collisions between electrons and inner walls of quartz tube, rather than self organized charging effect on the surface of inner wall of quartz tube.     

Low—Lying Resonance States of Slow Electron Collisions With Atomic Oxygen

A 39-target state close-coupling calculation of low-energy electron scattering from atomic oxygen is carried out with core-valence electron correlation by using R-matrix method. It is shown that the elastic cross section has a huge and sharp increase with the electron energy going down below 1eV. This remarkable structure is attributed to a few very low-lying potential resonances and the features of these resonances are given with partial cross sections. It is also shown that after considering excitations of two electrons from 2s shell, the three lowest atomic energy levels are in agreement with experimental results better than that just considering excitations of two electrons from the 2p shell as well as only one electron from the 2s shell. Elastic and two excitation (^3P→^1D and ^3P→^1S) cross sections are given and compared with the other theoretical and experimental results.     

Inner Shell Excitations of Lithium Studied by Fast Electron Impact

Electron energy loss spectra for the inner shell excitations of atomic lithium are measured at an incident electron energy of 2500eV and scattering angles of 0^o, 2^o, 4^o and 6^o. Two optically forbidden transitions of （ls2s^2）^2S and （ ls2s ^3 S）3s^2 S are observed. The generalized oscillator strength ratios for ls（2s2p^3 P）2 P^0 to 1s（ 2s2p^1 P）2 P^0 were determined, and they are independent of the momentum transfer.     

Distorted Wave Effects of the 1b3g Orbital in Ethylene

We study the unexpected distorted wave effects of the 1b3g orbital in ethylene using a high resolution binary (e,2e) electron momentum spectrometer,at an impact energy of 800eV plus the binding energy (8-22eV) with symmetric non-coplanar kinematics.The experimental monentum profile of the 1b3g orbital is obtained and compared with the data previously measured at an impact energy of 1200 eV plus the binding energy.Also,the experimental momentum profiles of the 1b3g orbital are compared with the theoretical momentum distributions calculated by using Hartree-Fock and density functional theory methods.The experimental momentum profiles of the 1b3g orbital of ethylene at different impact energies show that the cross section of the orbital below the momentum p-1 a.u.is higher for lower impact energies.     

Theoretical study of (e,2e) triple differential cross sections of pyrimidine and tetrahydrofurfuryl alcohol molecules using multi-center distorted-wave method

We report theoretical studies of electron impact triple differential cross sections of two bio-molecules,pyrimidine and tetrahydrofurfuryl alcohol,in the coplanar asymmetric kinematic conditions with the impact energy of 250 eV and ejected electron energy of 20 eV at three scattering angles of-5°,-10°,and-15°.Present multi-center distorted-wave method well describes the experimental data,which was obtained by performing(e,2e)experiment.The calculations show that the secondary electron produced by the primary impact electron is strongly influenced by the molecular ionic multi-center potential,which must be considered when the low energy electron interacts with DNA analogues.     

Theoretical Study on Inner Shell Electron Impact Excitation of Lithium

Cross sections for electron impact excitation of lithium from the ground state 1s^22s to the excited states 1s2s^2, 1s2p^2, 1s2snp （n = 2-5）, 1s2sns （n = 3 5）, 1s2pns （n = 3-5）, and 1s2pnp （n = 3-5） are calculated by using a full relativistic distorted wave method. The latest experimental electron energy loss spectra for inner-shell electron excitations of lithium at a given incident electron energy of 2500 eV [Chin. Phys. Lett. 25 （2008）3649] have been reproduced by the present theoretical investigation excellently. At the same time, the structures of electron energy loss spectra of lithium at low incident electron energy are also predicted theoretically, it is found that the electron energy loss spectra in the energy region of 55-57eV show two-peak structures.     

Polarization effect in （e, 2e） reaction process for Ar （3s） in coplanar asymmetric geometry

The （e, 2e） triple differential cross sections （TDCSs） of Ar （3s） are calculated by using distorted-wave Born approx- imation under coplanar asymmetric geometry. The incident electron energy is 113.5 eV, and the scattering electron angle 01 is -15~. The ejected electron energy is set at 10 eV, 7.5 eV, 5 eV, and 2 eV, respectively. The polarization effects have been discussed and the polarization potential Vpol changing from a second-order to a fourth-order term has been analyzed. Our calculated TDCSs have been compared with reported experimental and theoretical results, and the calculated TDCSs of polarization potential up to the fourth order could give a good fit with experimental results in the binary region, but fail to predict the correct recoil-to-binary ratio in most cases.     

Optically Forbidden Excitations of 3s Electron of Argon by Fast Electron Impact

The electron energy loss spectrum of argon in the energy region of 24.5—30.5 eV was measured at 2.5 ke V impact energy. The line profile parameters of the optically forbidden excitations of 3s^-1 ns (n = 4-6) and 3s^-1 nd (n = 3-7) of argon, i.e., Er,Г,q and μ were determined.     

Solvent effects on the S0→S2 absorption spectra of β-carotene

Absorption spectra of β-carotene in 31 solvents are measured in ambient conditions. Solvent effects on the 0-0 band energy, the bandwidth, and the transition moment of the S 0 → S 2 transition are analysed. The discrepancies between published results of the solvent effects on the 0-0 band energy are explained by taking into account microscopic solute-solvent interactions. The contributions of polarity and polarizability of solvents to 0-0 band energy and bandwidth are quantitatively distinguished. The 0-0 transition energy of the S 2 state at the gas phase is predicted to locate between 23000 and 23600 cm-1 .     

Electron impact excitation of rubidium atoms

We have carried out distorted wave calculations for electron impact 5 ²P, 6 ²S and 4 ²D excitations of rubidium atom at incident electron energies in the range of 10-200 eV. Results are presented for differential and total cross-sections of these excitations, Stokes parameters of the excitation of the fine-structure resolved and unresolved 5 ²P and 4 ²D states, complete experiment parameters for the excitation of 5 ²P state and the STU spin parameters of its fine structure states. Good agreement is found on comparison of our results with the available experimental data and the earlier theoretical calculations. Except for the resonance 5 ²P transition no earlier calculations were reported for the excitation of the higher 6 ²S and 4 ²D states.Received: 25 February 2004, Published online: 22 June 2004PACS: 34.80.Dp Atomic excitation and ionization by electron impact - 34.80.Nz Spin dependence of cross-sections; polarized electron beam experiments     

Relativistic Distorted-Wave Calculations of Electron Impact Excitation Cross Sections of Be-Like C2＋ Ions

A fully relativistic distorted-wave program is developed based on the Grasp92 and Ratip packages to calculate electron impact excitation （EIE） cross sections. As a first application of the program, the EIE cross sections of Be-like C^α＋ ions from the metastable 1s^22s2p^3 p to 1s^22p^2 ^3 p excitation and the inner-shell excitations are calculated systematically. Meanwhile, the correlation effects of target states are discussed. It is found that the correlation effects play an important role in the low energy EIE cross sections. An excellent agreement is found when the results are compared with previous calculations and recent measurements.     

Angular studies of potential electron emission in the interaction of slow ions with Al surfaces

We report energy distributions of electrons emitted from Al surfaces under impact by 1 keV Ar+ and 1-5 keV Ne+ ions. The variation of the energy distributions with the angle of incidence is different for both ions and provides information on the mechanism responsible for electron emission. For Ar+ electron emission results mainly from Auger neutralization, while for Ne+ an important emission mechanism is the decay of plasmon excitations. We find a transition between surface and bulk plasmon excitations as the energy of the ion is increased.     

Multi-state impact parameter approximation for many particle excitations in atomic collisions; Total cross sections for Na-Ne and N-Ne

A multi-state impact parameter treatment of many electron excitations in atomic collisions for the energy rangeE _lab=1 keV–1 MeV is applied to the 3s-3p excitation of Na and to the⁴ S ² D,² P excitations of N by collision with Ne. The Ne-target, for which simultaneous excitations are neglected, is described by a Hartree-Fock frozen-core potential. The calculated cross sections for Na-Ne turn out to be higher by an order of magnitude than the available experiment.     

电子与类铍N3+和O4+离子碰撞激发截面的相对论扭曲波计算

采用全相对论扭曲波方法,系统地计算了类铍N³⁺和 O⁴⁺离子从基态到2s2p和2p² 的各激发态以及从亚稳态到2p²各激发态的电子碰撞激发截面,详细地讨论了靶态的关联效应对激发截面的影响.结果表明：对于2s-2p的单电子激发,在低能碰撞时,靶态的电子关联效应起非常重要的作用,且使得激发截面降低;而高能碰撞时,靶态波函数的描述对连续态波函数的影响比较小,对激发截面影响也比较小.对于2s²-2p²的双电子激发,其中基态2s²¹S₀到J=0的2p²³P₀,¹S₀的激发截面较大,其主要原因是末离子态波函数与基组态波函数的混合,但是其他几个激发的激发截面较小. 关键词： 全相对论扭曲波方法 电子碰撞激发 电子关联效应     

Electron scattering by molecules II. Experimental methods and data

Experimental techniques for measuring electron-molecule collision cross sections are briefly summarized. A survey of the available experimental cross section data is presented. The emphasis here is on elastic scattering, rotational, vibrational and electronic excitations, total electron scattering, and momentum transfer in the few eV to few hundred eV impact energy range. Reference is made to works concerned with high energy electron scattering, innershell and multi-electron excitations, coincidence methods and electron scattering in laser fields.     

ELECTRON MOMENTUM SPECTRA OF EXCITED He(2~1S) AND He(2~3S)

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Dispersive excitations in the high-temperature superconductor La2-xSrxCuO4

High-resolution neutron scattering experiments on optimally doped La2-xSrxCuO4 (x=0.16) reveal that the magnetic excitations are dispersive. The dispersion is the same as in YBa2Cu3O6.85, and is quantitatively related to that observed with charge sensitive probes. The associated velocity in La2-xSrxCuO4 is only weakly dependent on doping with a value close to the spin-wave velocity of the insulating (x=0) parent compound. In contrast with the insulator, the excitations broaden rapidly with increasing energy, forming a continuum at higher energy and bear a remarkable resemblance to multiparticle excitations observed in 1D S=1/2 antiferromagnets. The magnetic correlations are 2D, and so rule out the simplest scenarios where the copper oxide planes are subdivided into weakly interacting 1D magnets.