H4^＋团簇离子两种结构的能量曲线计算

此文认为在一定的条件下,Ｈ４＾＋团簇可能由一个氢核与三个氢原子相互作用而形成对称性较高的平面正三角形中心结构或正四面体结构。用ＭＡＣＱＭ方法,本文计算了这两种构型的能量曲线。结果表明：平面正三角形中心结构在中心原子核与顶角原子核间距离为２．１９ａ０时,体系出现能量极小值－１．６４８４ａ．ｕ．;正四面体结构在核间距为１．９２ａ０时,体系有一能量极小值－１．７７７７ａ．ｕ．。这说明Ｈ４＾＋的这两种结构     

H^—5的正四面体中心和正方形中心构型能量的理论计算

文中用ＭＡＣＱＭ（ｍｏｄｉｆｉｅｄａｒａｎｇｅｍｅｎｔｃｈａｎｎｅｌｑｕａｎｔｕｍｍｅｃｈａｎｉｃｓ）方法计算了负离子团簇Ｈ－５的正四面体中心和正方形中心构型的能量随中心原子核到顶角原子核间距离Ｒ变化的曲线。计算得知，两种构型均在Ｒ＝１．５５ａ０时有能量极小值Ｅ正四面体中心＝－２．７８９９ａ．ｕ．，Ｅ正方形中心＝－２．７５３９ａ．ｕ．。说明Ｈ－５的这两种结构都可能存在，但正四面体中心结构较为稳定。     

H2S2分子的阻碍内旋转势能函数

应用无波函烽微扰理论导出了分子障碍内旋转能谱的解析式，基于扭转频率光谱数据，确定了Ｈ２Ｓ２分子的阻碍内旋转势能函数。     

Charge transfer in H~ H and H~ He~ collisions at intermediate and high energies using an asymptotic two-state atomic expansion method

ＣｈａｒｇｅｔｒａｎｓｆｅｒｉｎＨ＋＋ＨａｎｄＨ＋＋Ｈｅ＋ｃｏｌｉｓｉｏｎｓａｔｉｎｔｅｒｍｅｄｉａｔｅａｎｄｈｉｇｈｅｎｅｒｇｉｅｓｕｓｉｎｇａｎａｓｙｍｐｔｏｔｉｃｔｗｏｓｔａｔｅａｔｏｍｉｃｅｘｐａｎｓｉｏｎｍｅｔｈｏｄ▲ＺｈｏｕＸｉａｏｘｉ...     

用准经典轨迹的理论方法研究H+ +H2反应

在新的势能面上,用准经典轨迹的方法对H H2反应体系进行了动力学研究．理论计算的结果发现,这个反应体系的前向和后向的角分布基本是对称的．同时还给出了在不同碰撞能下这个反应体系的转动态的分布情况．在碰撞能的从0．124到1．424 eV时,反应H H2的积分截面是随着碰撞能的增加而逐渐降低的．而且理论计算结果与实验结果也符合的非常好．     

用量子力学方法计算H+H2碰撞的反应几率

利用量子力学耦合通道扭曲波近似法(CCDWA)和三种势能面计算了H+H2碰撞的反应几率,结果发现在相同的势能面下利用CCDWA方法计算的反应几率和公认较好的计算结果符合很好,不同势能面共线势垒高度的差别将引起反应几率的不同.     

退火对a-SixC1-x:H薄膜带尾态的影响

本文研究了退火后的a-Si_xC_1-x:H薄膜的光致发光光谱,采用发光光谱的峰值能量与测量温度之间的关系判别带尾宽度的大小。实验表明,发光峰值能量随退火温度的升高而移向低能。用指数带尾模型计算了带尾宽度。结果表明,随着退火温度的上升带尾变小。文中对这些结果进行了讨论。 关键词：     

Indirect Study of the 2H(d,p)3H and 2H(d,n)3He Reactions at Astrophysical Energies via the Trojan Horse Method

The ²H(d,p)³H and ²H(d,n)³He reactions have been indirectly studied by means of the Trojan Horse Method applied to the quasi-free ²H(³He, p³H)¹H?²H(³He, n³He)¹H reaction at 18?MeV of beam energy. This is the first experiment where the spectator (here ¹H) has been detected in coincidence with the charged participant, avoiding the limitations of standard neutron detectors. The d ? d relative energy has been measured from 1.5?MeV down to 2?keV, at center of mass angles from 40° to 170°. Indirect angular distributions are compared with the direct behaviour in the overlapping regions.     

Cation dinitrogen complexes [N(2)...X...N(2)]+, X+=H+, Li+, Na+, Be(2+), Mg(2+)

The complexes of dinitrogen with five cations (H(+), Li(+), Na(+), Be(2+) and Mg(2+)) up to four N(2) molecules have been calculated at the MP2/6-311++G(d,p) level. Energetic and geometric aspects have been determined together with absolute shieldings (GIAO). The atoms in molecules methodology has been used to analyze energy, charge and volume of these complexes.     

Superheavy hydrogen (5)H

Experimental search for (5)H using a secondary beam of (6)He has been performed. The transfer reaction (1)H((6)He,(2)He)(5)H was studied by detecting two protons emitted from the decay of (2)He. A peak consistent with a (5)H resonance at 1.7+/-0.3 MeV above the n+n+t threshold was observed, with a width of 1.9+/-0.4 MeV. The angular distribution of the (1)H((6)He,(2)He)(5)H reaction was measured as well as the energy correlation of the two protons.     

Fragmentation pathways of H+(H2O)2 after extreme ultraviolet photoionization

Photofragmentation of the protonated water dimer H+(H2O)_{2}, a fundamental system both in aqueous solutions and gas-phase water clusters, has been studied at 13.8 nm using the Free Electron Laser FLASH in Hamburg. In a crossed-beam experiment using time-resolved, single-molecule fragment imaging, the two-body breakup into H2O++H3O+ was found as a prominent fragmentation channel with a kinetic energy release of up to 10 eV. This channel was observed with at least a similar yield as events with stronger fragmentation, producing protons together with neutral fragments and showing an absolute cross section of (0.5 ± 0.2) × 10(-18) cm2.     

Hα线型分析

利用高斯分布拟合HT-6M托卡马克Hα线型，得出了由反射进入等离子体中的氢原子、氢分子离解后产生的氢原子，以及电荷交换产生的氢原子辐射Ｈα谱线的份额，由Doppler频移和展宽分别得出它们的入射速度和离子温度．在简化模型下讨论了氢原子的输运行为，得出了氢原子的密度分布和体发射系数，以及入射速度大小对粒子约束时间的影响，并与实验数据进行比较．由中性氢原子能量分布得出发生在边界的分子过程是氢分子的离解激发和电离离解 关键词：     

Search for 4H, 5H and 6H nuclei in the 11B-induced reaction on 9Be

In the reaction ¹¹B(88.0 MeV) + ⁹Be the energy spectra of the ¹⁴O, ¹⁵O and ¹⁶O nuclei have been measured to obtain some information about their partners in the exit channel — the neutron-rich hydrogen isotopes ⁴H, ⁵H and ⁶H. The unbound levels in the ⁴H and ⁶H systems have been observed at excitation energies of 3.5 ± 0.5 MeV (Γ ~1 MeV) and 2.6 ± 0.5 MeV (Γ = 1.5 ± 0.3 MeV), respectively. No evidence for the existence of any bound or unbound state in ⁵H has been found.     

Micro-photoluminescence and micro-Raman studies near the amorphous-to-microcrystalline transition in Si:H

Micro-photoluminescence and micro-Raman studies have been performed in the silicon-hydrogen system, near the onset of microcrystallinity, during the transition from amorphous-like to microcrystalline-like phase. Amorphous-like Si:H films before the onset of microcrystallization, as determined by a micro-Raman probe, exhibit a microcrystalline-like photoluminescence (PL) band, which is a doublet within the 1.0-1.2 eV energy band. These two satellite components exhibit two different natures of energy shifts with variation of either excitation intensity or temperature; however, both attribute to the germinate recombination of carriers. The ultimate line shape is determined by the low-energy component, because of its faster quenching with temperature. Two different characteristic temperatures of exponential band-tail states are obtained, contributing tail widths of 22 and 17 meV at lower and higher temperature regimes, respectively, across 200 K, as calculated in terms of the carrier thermalization model. PL-spectroscopy may offer a new means of diagnostics for Si:H network before the onset of microcrystallinity.     

Microscopic study of the low-energy3He(3He, 2p)4He and3H(3H, 2n)4He fusion cross sections

We have calculated the³He(³He, 2p)⁴He and³H(³H, 2n)⁴He reaction cross sections at low energies within the microscopic multichannel resonating group method. For both reactions, we find good agreement with experiment. For the³H(³H, 2n)⁴He reaction, our calculated energy dependence reproduces that of each individual low-energy experimental data set, except for a normalization constant. Using this fact, we derive at a low-energy³H(³H, 2n)⁴He rate by taking the averaged mean of these fits.This work has been supported in part by the National Science Foundation, Grants PHY86-04197 and PHY88-17296.     

The MACQM Calculation for the BInding Energy of the Equilateral Triangle Structure of H3^— Cluster

Considering that the equilateral triangle structure of H3^- cluster can be formed from the interaction of H^- with two hydrogen atoms,a modified arrangement channel quantum mechanics method has been used to calculate the total energy curve for this structure,The result shows that the cureve has a minimal energy-1.6672 a.u.at an internuclear distance of 1.77a0,so its dissociation energy(binding energy)is D(H^- H H)=0.1395,a.u.This means that the cluster H3^- may be formed in an equilateral triangle structure with a bond length of 1.77α0.     

The t+n+n system and 5H

The one-proton knockout channel from 6He (240 MeV/u) impinging on a carbon target has been investigated. The triton fragments originating from this channel were detected in coincidence with the two neutrons. A broad structure, peaked at 3 MeV above the t+2n threshold, is observed in the t+n+n-relative energy spectrum. It is shown that this structure is mainly due to a I(pi)=1/2(+) resonance as expected for the 5H ground state, and from the observed angular and energy correlations, being used for the first time in 5H studies, that the neutrons to a large extent occupy the p shell.     

Accumulation and annealing of implantation damage in a-Si:H

Hydrogenated amorphous silicon (a-Si:H) films have been irradiated with H⁺, B⁺, P⁺, and Ar⁺ ion beams. The accumulation and the annealing of irradiation-induced defects has been investigated through a series of electronic transport and PDS measurements. We find that for all projectiles damage accumulation is dominated by atomic displacement collisions with the damage saturating for energy transfers in excess of about 10 eV/target atom. Annealing at elevated temperatures causes the conductivity of doped and irradiated a-Si:H films to increase according to stretched exponential decay curves. All annealing parameters derivable from such fits scale with the energy originally dissipated into atomic displacement collisions. For energy transfers up to 10 eV/target atom the activation energy for annealing increases up to a saturation value and, at the same time, an increasing fraction of the irradiation-induced defects becomes stable against annealing at moderate temperatures (T _a<250° C). We discuss these results with respect to damage accumulation data in crystalline silicon (c-Si) and with regard to the annealing of metastable defects in a-Si:H.     

α-Si1-xCx:H薄膜材料的弹性反冲探测分析

介绍在中国原子能科学研究院HI-13串列加速器上，对α-Si1-xCx:H薄膜样品进行弹性反冲探测分析的方法和结果．用该加速器提供的高品质^127Ⅰ束流轰击α-Si1-xCx:H薄膜材料样品，用△E(gas)一E(PSD)望远镜探测器，在前角区(30。角)测量从该样品中反冲的各元素的能谱．然后用离子束分析(IBA)程序SIMNRA对能谱进行拟合，得到样品中H，C和Si的比分及深度分布．Elastic recoil detection analysis of α-Si_(1-x)C_(x)∶H foils has been performed at the HI-13 tandem accelerator of CIAE. High quality~(127)I beam bombards the target of α -Si_(1-x)C_(x)∶H_( ) thin film. A ΔE(gas)-(E(PSD)) telescope was used to measure the energy spectra of all elements recoiled from the samples at the angle of 30° in laboratory system. Components of H, C and Si and the profiles were obtained by simulation of the energy spectra using the program SIMNRA calculation.