H/D/T+LiH反应的立体动力学研究

利用准经典轨线方法,在Prudente等人发表的LiH2体系势能面[Chem.Phys.Lett.474,18(2009)]上研究了原子分子反应H/D/T+ LiH→HH/HD/HT+ Li的立体动力学性质.在不同碰撞能下分别计算了该反应的反应截面,以及碰撞能为0.25 eV时的微分反应截面、角分布P(θr)、P(φr)和P(θr,φr).计算结果表明,随着碰撞能和攻击原子质量的增加,反应截面逐渐减小.对于所选定的碰撞能,当攻击原子质量增加时,反应产物向前散射趋势增强,向后散射的趋势几乎保持不变,产物的转动角动量j '取向程度增强并且定向于y轴负方向.     

Theoretical Studies of O(1D)+HD (v=0, j=0, 1, 2, 3)→OD(H)+H(D) Reaction

利用准经典轨线计算方法在DK势能面上对O+HD进行了计算,获得了产物的反应截面和分支比OD/OH. 计算结果表明,当碰撞能由4.6 kJ/mol增加到46.0 kJ/mol时,产物的反应截面随着碰撞能的增加明显减小;产物的平均分支比随着转动量子数的增加逐渐减小.     

基于全维高精度势能面对H+SO2→OH+SO反应的动力学研究

H+SO₂→OH+SO反应在燃烧、大气和星际化学中都扮演着重要角色. 它还是具有深势阱中间体形成的典型反应,是检验速率理论和提供有趣反应动力学现象的理想候选反应. 基于之前构建的全维高精度势能面,本文对该反应进行了准经典动力学研究. 在1400 K≤T≤2200 K的温度范围内,计算值重现了实验速率常数. 当反应物SO₂处于振-转基态,在31.0∽40.0 kcal/mol的碰撞能范围内,计算得到的积分反应截面随碰撞能增加;在40∽55 kcal/mol的碰撞能范围内,积分反应截面几乎不受碰撞能影响. 产物角度分布呈现对称的前后向双峰结构. 本文还分析了产物OH和SO的振动态分布.     

Sr与CH3I 反应的的准经轨线计算—能量分布和转动取向

首次构造了放热反应Sr+CH3I的LEPS势能面,并进行了准经典轨线计算。重点计算了该反应产物平动能、振动能、转动能分布和转动取向与碰撞能的关系。其他方面如在更广碰撞能范围内的反应截面以及产物振动分布也做了研究,以便与相应的实验结果相比较—反应截面、产物振动分布与实验吻合。计算结果表明,随着碰撞能的增加,产物转动取向逐渐增强;平动能、转动能、振动能均增加,但平动能占总可用资能的比例下降。     

基于全维高精度势能面对H+SO_2→OH+SO反应的动力学研究（英文）

H+SO_2→OH+SO反应在燃烧、大气和星际化学中都扮演着重要角色.它还是具有深势阱中间体形成的典型反应,是检验速率理论和提供有趣反应动力学现象的理想候选反应.基于之前构建的全维高精度势能面,本文对该反应进行了准经典动力学研究.在1400 K≤T≤2200 K的温度范围内,计算值重现了实验速率常数.当反应物SO_2处于振-转基态,在31.0～40.0 kcal/mol的碰撞能范围内,计算得到的积分反应截面随碰撞能增加;在40.0～55.0 kcal/mol的碰撞能范围内,积分反应截面几乎不受碰撞能影响.产物角度分布呈现对称的前后向双峰结构.本文还分析了产物OH和SO的振动态分布.     

H+Li2: 一个典型的释能反应体系及其含时动力学研究

利用含时量子波包动力学理论在HLi₂ 基态势能面上研究了H+Li₂ → LiH+Li 反应的动力学性质. 计算得到了体系在0-0.4 eV 范围内J = 0 不同振动量子数(v = 0, 1, 2, 3), v = 0 不同转动量子数(J = 0, 5, 10,15) 下的反应概率、积分反应截面和热速率常数, 在此基础上讨论了释能反应的反应阈能随总角动量量子数的变化规律以及振动量子数对反应概率的影响等问题. 研究发现, 随着转动量子数的增大, 反应阈能也在逐渐增大; 然而随着振动量子数的增大, 由于反应为释能反应, 反应发生的概率却在逐渐减小. 分析了碰撞能对积分散射截面的影响以及温度对反应速率常数影响的规律.     

O+DCl→OD+Cl反应的动力学性质研究

利用准经典轨线方法计算了O+DCl→OD+Cl反应的动力学性质.所得到的积分反应截面反映出该反应为典型的放热反应,这与势能面反应路径上没有能垒的特点一致.其微分反应截面的分布表明反应产物的前向散射和后向散射是不对称的,前向散射强于后向散射,因此该反应遵循间接反应机理,此机理通过对反应轨线进行抽样分析得到验证.反映两矢量K-J′相关的分布函数P(θr)和取向系数?P2(J′·K)?值的变化趋势均反映出产物分子OD的取向程度随碰撞能的增加先减弱后增强.反映三矢量K-K′-J′相关的二面角分布函数P(?r)表明产物分子转动角动量具有沿y轴的取向效应,当碰撞能较高时出现了比较明显的沿y轴正向的定向效应.随着碰撞能的增加,产物分子的转动由"平面内"机理向"平面外"机理过渡.     

H+CH→H2+C（1D）反应的立体动力学研究

利用从头计算的对称性为1A′的势能面,用准经典轨线（QCT）方法在不同的碰撞能下研究了反应H+CH→H₂+C（¹D）的产物和反应物的矢量相关性质.在质心系下计算了四个极化微分反应截面.计算并讨论了描述k和j′夹角分布关系的P（θ_r）和描述k-k′-j′三者的二面角分布关系的P（（?）_r）.计算结果表明势能面上的深势阱和不同的碰撞能对产物分子H₂有重要影响.     

F+HD→DF+H在中等碰撞能量下的反应立体动力学研究

采用准经典轨线（QCT）方法计算了F+HD→DF+H反应体系的立体动力学. 基于由 Alexander等人开发的势能面 (J. Chem. Phys. 113 (2000) 11084), 计算了该体系在碰撞能3.987Kcal/mol时的反应矢量相关性质，计算了极化微分反应截面（PDDCSs）随产物各振动量子数变量的变化.此外我们还计算了极角、方位角，讨论了产物的矢量性质. 计算结果验证了产物DF的前向散射性质,表明反应物转动量子数对该反应的矢量性有影响，同时本文也讨论了产物转动量子数 j''的定向问题.     

T+OD体系的同位素交换反应动力学

基于DTO(Χ¹ A₁)分子的多体展式分析势能函数,用准经典的Monte Carlo轨迹法研究了T+OD(0,0)体系的分子反应动力学过程. 结果表明,在碰撞能较低(小于121.34 kJ ·mol^-1)时,可以生成长寿命DTO(Χ¹ A₁)络合物,并且该络合反应是有阈能反应,这与用多体项展式理论计算的DTO分子势能曲线结果一致. 随碰撞能增加,逐渐出现置换产物DT和OT,最终分子被完全碰散成D,T和O原子,而且反应T+OD(0,0)→OT+D,T+OD(0,0)→DT+O和T+OD(0,0)→D+T+O也是有阈能反应. 由于D和T原子的同位素效应,T+OD(0,0)与D+OT(0,0)体系的碰撞反应特征存在非一致性. 关键词： DTO 分子反应动力学 轨线 反应截面     

Chiral perturbation theory for fDS/FD and BBS/BB

The decay constants for D and D_s mesons, denoted f_D and f_DS respectively, are equal in the SU(3)_V limit, as are the hadronic amplitudes for and mixing. The leading SU(3)_V violating contribution to (F_DS/F_D) and to the ration of hadronic matrix elements relevant for and mixing amplitudes are calculated in chiral perturbatiion theory. We discuss the formalism needed to include both meson and anti-meson fields in the heavy quark effective theory.     

Magnetism in nanometer-thick TiOx/Co/TiOx/TiN/Si multilayered structures

Most studies on Co-doped TiO₂ system were focused on thin films grown by MBE-based methods. In this work we report the ferromagnetism of nanometer-thick-layered TiO₂/Co/TiO₂/TiN film grown on Si substrate by conventional magnetron sputtering. For the growth of TiO₂ on silicon, a non-oxide thermally stable material, TiN, was introduced to prevent Ti penetration into the Si substrate. Structural, magnetic, and transport measurements respectively by Raman, SQUID and Hall effect show that our samples are n-type semiconductors and exchange bias effect due to exchange coupling between Co and interfacial CoO. For the rapid vacuum annealed specimen, we found an enhanced loss and a Perminvar-type constricted hysteresis loop, which attributed to pinning of domain walls due to an induced anisotropy by the pair ordering in the metallic alloy of Co-Ti-Si.     

Electronic and magnetic structures of V-doped zinc blende Zn1-xVxNyO1-y and Zn1-xVxPyO1-y

Electronic and magnetic structures of zinc blende ZnO doped with V impurities are studied by first-principles calculations based on the Korringa-Kohn-Rostoker (KKR) method combined with the coherent potential approximation (CPA).Calculations for the substitution of O by N or P are performed and the magnetic moment is found to be sensitive to the N or P content.Furthermore,the system exhibits a half-metallic band structure accompanied by the broadening of vanadium bands.The mechanism responsible for ferromagnetism is also discussed and the stability of the ferromagnetic state compared with that of the paramagnetic state is systematically investigated by calculating the total energy difference between them by using supercell method.     

Electrical property of HfOxNy-HfO2-HfOxNy sandwich-stack films

The effects of HfO_xN_y on the electrical property of HfO_xN_y-HfO₂-HfO_xN_y sandwich-stack (signed as SS) films were investigated. Excellent electrical performances were achieved in SS films, with a high dielectric constant of 16 and a low leakage current of ∼2 × 10⁻⁸ A/cm² at 1 MV/cm. Schottky (SK) emission and Frenkel-Poole (PF) emission are found to be the dominant mechanisms for the current conduction behavior. After a long time stress, the flat-band voltage shift in the SS film is much smaller than that in a pure HfO_xN_y film indicating fewer charge traps existed in the SS film. Based on the experiments, the new SS structure is more favorable for the improvement of electrical performances than a pure HfO_xN_y or HfO₂ structure.     

Different temperature dependence of carrier transport properties between AlxGa1-xN/InyGa1-yN/GaN and AlxGa1-xN/GaN heterostructures

The temperature dependence of carrier transport properties of AlxGa1-xN/InyGa1-yN/GaN and AlxGa1-xN/GaN heterostructures has been investigated.It is shown that the Hall mobility in Al0.25Ga0.75N/In0.03Ga0.97N/GaN heterostructures is higher than that in Al0.25Ga0.75N/GaN heterostructures at temperatures above 500 K,even the mobility in the former is much lower than that in the latter at 300 K.More importantly,the electron sheet density in Al0.25Ga0.75N/In0.03Ga0.97N/GaN heterostructures decreases slightly,whereas the electron sheet density in Al0.25Ga0.75N/GaN heterostructures gradually increases with increasing temperature above 500 K.It is believed that an electron depletion layer is formed due to the negative polarization charges at the InyGa1-yN/GaN heterointerface induced by the compressive strain in the InyGa1-yN channel,which e-ectively suppresses the parallel conductivity originating from the thermal excitation in the underlying GaN layer at high temperatures.     

Spinor techniques for calculating pp → W±/Z0 + jets

We present techniques which enable one to calculate quickly the amplitudes for many scattering processes in the high-energy limit. As an illustration of the method, these are applied to the diagrams for $\text{p}\text{p}\text{→}\text{V}\text{+ 0, 1}\text{or}\text{2}\text{jets}$, where V = W^± or Z⁰. The form of the results lends itself to immediate numerical evaluation.     

Spin-glass-like behavior in ZnxCryAlzSe4

The magnetic and electrical properties of the Al-doped polycrystalline spinels Zn_xCr_yAl_zSe₄ (0.13≤z≤0.55) with the antiferromagnetic (AFM) order and semiconducting behavior were investigated. A complex antiferromagnetic structure below a Néel temperature T_N≈23 K for the samples with z up to 0.4 contrasting with the strong ferromagnetic (FM) interactions evidenced by a large positive Curie-Weiss temperature θ_CW decreasing from 62.2 K for z=0.13 to 37.5 K for z=0.55 was observed. Detailed investigations revealed a divergence between the zero-field-cooling (ZFC) and field-cooling (FC) susceptibilities at temperature less than T_N suggesting bond frustration due to competing ferromagnetic and antiferromagnetic exchange interactions in the compositional range 0.13≤z≤0.4. Meanwhile, for z=0.55 a spin-glass-like behavior of cluster type with randomly oriented magnetic moments is observed as the ZFC-FC splitting goes up to the freezing temperature T_f=11.5 K and the critical fields connected both with a transformation of the antiferromagnetic spin spiral via conical magnetic structure into ferromagnetic phase disappear.     

The decay processes Λ8Li → π− + 8Be1 (∼ 17 MeV)

The branching ratio is calculated for _Λ⁸Li decay to the (2⁺) ⁸Be¹ states near 17 MeV, using intermediate coupling wave functions for _Λ⁸Li and for the relevant ⁸Be¹ states. It is pointed out that this ratio is sensitive primarily to a mixing angle ? in the _Λ⁸Li wave function. Within one standard deviation, the data allow two ranges (+0.05 to +0.25 rad and +1.10 to +1.25 rad) for the value of ?. The further requirement that there also be acceptable agreement between the angular distribution expected for the subsequent ${}^8\text{Be}{}^1\text{(? 17}\text{MeV → 2}{}^4\text{He}$ decay and the data, shifts these allowed ranges for ?, to (+0.13 to 0.40) rad and (+0.9 to +1.2) rad. It is predicted that the dominant transition should be to ⁸Be¹ (16.6 MeV), as is observed to be the case, rather than to ⁸Be¹ (16.9 MeV). The interpretation of these values for ? is discussed in some detail and their implications for intermediate coupling shell-model calculations of Λ-hypernuclear wave functions are considered.     

Near-infrared bands of S2: 3Πgi-3Σu+ system

Vibrational and rotational analyses of the near-infrared bands of S₂ lying in the region 7440–8085 Å are reported. They form a new band system involving a ${}^3\text{Π}{}_{\mathrm{gi}}\text{-}{}^3\text{Σ}{}_{\mathrm{u}}{}^{\mathrm{+}}$ transition and arise from the same initial ³Π_gi state of the ³Π_gi-³Δ_ui band system reported earlier. The analyses of the bands of this system due to the isotopic molecules ³²S³⁴S and ³⁴S₂ are also reported.     

The 5T2g → 5Eg absorption in MgO: Fe2+

At helium temperatures two sharp lines at 9350 and 9510 cm^?1 have been observed for the first tune on the low-energy side of the broad double-peaked absorption corresponding to the ${}^5\text{T}{}_{\mathrm{2g}}\text{→}{}^5\text{E}{}_{\mathrm{g}}$ transition in Fe²⁺ at the octahedral site in MgO. The lower energy line has a half width of 4 cm^?1; Zeeman measurements show that it is of magnetic dipole origin. The Zeeman spectra are consistent with those expected for a pure electronic transition from the (⁵T_2g)T_2g ground state to the ⁵E_g excited state. The second line, with a halfwidth of ~ 35 cm^?1, a vibrational sideband.