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.     

O3+与H2碰撞中非解离电荷转移过程的全量子计算

应用全量子的分子轨道强耦合方法,研究了基态的O³⁺(2s²2p ²P)与氢分子碰撞的非解离电荷转移过程,计算了不同方位角(25°,45°,89°),能量分别为100,500,1000和5000eV/u时的单电子俘获的振动分辨的态选择截面及相应的微分截面.分子轨道强耦合计算中采用了自旋耦合价带理论计算的三原子分子势能面和径向耦合矩阵元.对氢分子的自身转动,采用无限阶的冲量近似方法;对体系的电子运动同H₂或H^{+< 关键词： 非解离电荷转移过程 全量子的分子轨道强耦合方法 无限阶冲量近似 振动冲量近似国家自然科学基金(批准号：10604011 10574020)和国家高技术研究发展计划(863)惯性约束聚变领域资助的课题.}     

O3+与H2碰撞中非解离电荷转移过程的全量子计算

应用全量子的分子轨道强耦合方法，研究了基态的O³⁺(2s²2p ²P)与氢分子碰撞的非解离电荷转移过程，计算了不同方位角(25°，45°，89°)，能量分别为100，500，1000和5000eV/u时的单电子俘获的振动分辨的态选择截面及相应的微分截面.分子轨道强耦合计算中采用了自旋耦合价带理论计算的三原子分子势能面和径向耦合矩阵元.对氢分子的自身转动，采用无限阶的冲量近似方法；对体系的电子运动同H₂或H^+<     

O~++H_2→OH~++H反应的动力学研究

采用含时量子波包方法结合二阶分裂算符传播子对初始态为(v=0, j=0)的O~++H_2→OH~++H反应体系在0.01—1.00 eV的碰撞能范围内进行了态分辨理论水平上的动力学计算.对反应概率、积分截面、微分截面以及固定初始态的热速率常数等动力学信息进行了计算并与文献报道的实验和理论结果进行了比较.结果表明本文的理论结果与实验结果十分符合.从微分截面的散射信息可知,在低碰撞能范围内,插入反应机制在反应中占据主导地位.随着碰撞能的增加,反应机制逐渐由插入机制变为抽取反应机制.     

Ejection of H2O,O2, H2 and H from water ice by 0.5–6 keV H+ and Ne+ ion bombardment

The ejection of H₂O, O₂, H₂ and H from water ice at 30–140 K, bombarded by 0.5–6 keV H⁺ and Ne⁺ was studied experimentally. Neon ions in this energy range deposit their energy in the ice by nuclear collisions, whereas with protons of 0.5 to 6 keV the energy deposition mechanism shifts gradually from predominantly nuclear collisions to predominantly electronic processes. The existing theory of nuclear sputtering predicts very well the yield of ejected water molecules and the experimental results in the region of electronic processes agree well with the experimental results of Lanzerotti, Brown and Johnson. However, the major mass loss from water by ion bombardment is via the ejection of O₂, H₂ and H atoms, which exceed the ejection of water molecules. O₂ and H₂ production is markedly enhanced at temperatures exceeding ~100 K, whereas H₂O and H production are temperature independent, suggesting that O₂ and H₂ are produced in the bulk of the ice whereas H₂O and H atoms are ejected from the surface or near surface layers.     

Guiding of 150 keV O6＋ ions through nanocapillaries in an uncoated Al2O3 membrane： special time dependence of the transmission profile width

<正>This paper reports that the transmission of O⁶⁺ ions with energy of 150keV through capillaries in an uncoated Al₂O₃ membrane was measured,and agreements with previously reported results in general angular distribution of the transmitted ions and the transmission fractions as a function of the tilt angle well fitted to Gaussian-like functions were observed.Due to using an uncoated capillary membrane,ourψ_c is larger than that using a gold-coated one with a smaller value of（?）,which suggests a larger equilibrium charge Q_∞in our experiment.The observed special width variation with time and a larger width than that using a smaller（?） were qualitatively explained by using mean-field classical transport theory based on a classical-trajectory Monte Carlo simulation.     

Single-and-double electron loss of O2+ in collisions with argon and helium

This paper reports that the ratios of double to single electron loss cross-section （R） of O^2＋ in collision with Ar and He at the velocity of 1 -4 vo（vo is the Bohr velocity） have been obtained by the coincidence technique. The trend of R - V in the experiment indicates that the effective charge varies with injected velocity. The effective charge can be obtained by the n-body classical trajectory Monte Carlo method, which is interpreted by the molecular Coulomb over barrier model.     

Core polarization of Cu2+ ions in [Cu(H2O)6]2+ complexes

An alternative interpretation of the experimental spin-Hamiltonian of Cu²⁺: LMN on the basis of M.O. theory is proposed. The calculated value for the core polarization of Cu²⁺ is 20% higher than the one previously assumed.     

基于多体经典轨迹蒙特卡罗方法的H+,Li3+,Be4+,O7+与He原子电荷交换过程

经典轨迹蒙特卡罗(CTMC)方法是研究离子-原子碰撞系统电荷交换过程的常用方法,广泛应用于天体物理以及实验室等离子体环境下重粒子碰撞过程的研究.本文利用四体碰撞模型(4-CTMC)研究了包括两个束缚电子的四体碰撞过程,通过数值求解四体碰撞系统的哈密顿运动方程,计算了高电荷态入射离子(Li³⁺,Be⁴⁺和O⁷⁺)同氦原子在大能量范围的单、双电子电离和俘获截面.H⁺+He碰撞截面的计算中,在50—200 keV/amu的入射能区,4-CTMC的结果几乎重复了实验结果.在高电荷态入射情形下,4-CTMC计算的单电子电离和俘获截面值相较于三体碰撞模型(3-CTMC)在100—500 keV/amu的入射能区内与实验符合更好.尽管4-CTMC和3-CTMC忽略了电子关联,均高估了双电子电离和俘获截面(与实验值相比),但4-CTMC的结果更接近实验.     

Collision-induced simultaneous transitions in H2+CF4 and H2+SF6 mixtures

The simultaneous transitions of the v₃ fundamental vibrations of CF₄ and SF₆ with the fundamental Q branch and S(1) line of H₂ have been studied for various H₂+CF₄ and H₂+SF₆ mixtures at total pressures up to 185 bars. The integrated intensities are found to be proportional to the partial densities of the gas mixture components. The agreement between experimental and calculated intensities is generally better for the Kihara potential than for the Lennard-Jones potential.     

Theoretical calculation of of B-like ions： photoionization cross sections N^2＋, O^3＋ and F^4＋

There can be found some notable discrepancies with regard to the resonance structures when R-matrix calculations from the Opacity Project and other sources are compared with recent absolute experimental measurements of Bizau et al [Astron.Astrophts.439 387(2005)] for B-like ions N2+,O3+ and F4+.We performed close-coupling calculations based on the R-matrix formalism for the photoionizations of ions mentioned above both for the ground states and first excited states in the near threshold regions.The present results are compared with experimental ones given by Bizau et al and earlier theoretical ones.Excellent agreement is obtained between our theoretical results and the experimental photoionization cross sections.The present calculations show a significant improvement over the previous theoretical results.     

Sputtering of Ta2O5 by Ar+ ions at energies below 1 keV

The sputtering of anodically formed Ta₂O₅ layers of about 3500 Å thickness has been studied by Sputtered Neutral Mass Spectroscopy (SNMS). For perpendicular bombardment with Ar⁺ ions up to 900 eV the flux of ejected neutral particles is found to consist almost exclusively of metal atoms Ta and Oxide specific molecules TaO and TaO₂ with intensity ratios in the order 1 : 1 : 10^?1. From depth profiling measurements with SNMS, and from the intensity ratios in the SNMS spectra the total sputtering yield of Ta₂O₅ and the partial yields of Ta, TaO and of oxygen have been determined for normally incident Ar⁺ ions of 100 to 600 eV. After an initial increase the TaO intensity in the SNMS spectra remains constant during the sputter removal of the whole layer. A simple model is derived by which the preferred emission of TaO molecules, and the initial increase of the TaO intensity is referred to ion induced variations of the surface stoichiometry of Ta₂O₅. For optimum TaO production the model predicts equal atomic surface concentrations of Ta and O.     

Core binding-energy shifts for free negative ions of oxygen: O0 to O2−

The free-ion 1s binding-energy shifts for oxygen anions are investigated as a function of anionic charge. The ΔSCF method is used for calculation     

Dissociative charge exchange in collisions of 10keV H 2 + ions on H2, He,and Ar targets

The velocity distributions of H-H fragment pairs arising from dissociative collisions of 10keV H ₂ ⁺ ions incident on H₂, He, and Ar were measured using a flight-time-difference method. The H ₂ ⁺ ions were produced in an electron impact ion source at two different electron energies, at 100eV and 18eV. The influence of the electron energy on the fragment velocity distributions is studied. Conclusions are drawn on the processes which lead to the formation of neutral fragment pairs. Electron capture into the repulsive b³ Σ _u ⁺ state of H₂ plays a dominant role.     

Molecular state calculations of charge transfer in H+ + Li and He2+ + Li collisions

Charge-transfer cross sections for H⁺ + Li and He²⁺+Licollisions were calculated at low to intermediate impact energies. A multistate perturbed-stationary-state method was employed that includes electron translation factors.     

Channeling of 3 keV H+ ions in copper

Energy spectra and angle dependent yield distributions of 3 keV H⁺ ions scattered from a (001) face of a copper single crystal were measured. The spectra reveal channeling and semi-channeling effects at this relatively low primary energy.     

Stereodynamics of the reactions Ne+H2+/Ne+D2+/Ne+T2

The vector correlations between products and reagents for the reactions Ne+H + 2 , Ne+D + 2 , and Ne+T + 2 are calculated by means of the quasi-classical trajectory method on a new potential energy surface constructed by Lü et al. [J. Chem. Phys. 2010 132, 014303]. The polarization-dependent differential cross-sections (2π/σ)(dσ 00 /dω t ), (2π/σ)(dσ 20 /dω t ), (2π/σ)(dσ 22+ /dω t ), and (2π/σ)(dσ 21 /dω t ), and the distributions of P (θ r ), P (φ r ), and P (θ r ,φ r ) are calculated. The isotopic effect, which is associated with the difference in mass factor among the three reactions, is revealed.     

Charge-transfer in collisions of Mg+ ions with Ca atoms

The total charge-transfer cross section in Mg⁺Ca collisions is investigated experimentally by the crossed-beam technique over the energy range of 70–1000 eV.     

H2(X1∑g+)—H2(E1∑g+)系统的相互作用

采用显含电子对相关坐标的波函数,在微扰论的框架下计算了E^l∑_g⁺态氢分子与基态氢分子取cross构型时的中长程相互作用。结果表明,该相互作用在分子间距6.5α₀附近存在着一个活化能势垒,在4.5α₀附近显示出较强的化学键行为。 关键词：