High-Resolution Spectroscopy of Jet-Cooled (32)SO(2) and (34)SO(2): The ã(3)B(1)-;X(1)A(1), 2(1)(0) and 1(1)(0) Bands

Laser-induced excitation spectra of the two bands ?(3)B(1)-;X(1)A(1), 2(1)(0) and 1(1)(0) of (32)SO(2) and (34)SO(2) have been recorded in a supersonic jet at a resolution of 0.015 cm(-1). The rotational and electron-spin fine structure has been analyzed for both isotopic species. Analysis of the rotational and electron-spin fine structure yields precise values of the rotational constants A, B, and C and the spin constants alpha and beta for both (32)SO(2) and (34)SO(2) in the states ?(3)B(1) (010) and (100). No interaction between these two vibrational states with any nearby triplet state is observed for rotational levels with J 相似文献   

Quantized (1, 0) ⊕ (0, 1) Fields

We find a mapping between antisymmetric tensormatter fields and the Weinberg 2(2j + 1)-componentbispinor fields. Equations which describethe j = 1 antisymmetric tensor field coincide with the Hammer-Tucker equations entirely and withthe Weinberg ones within a subsidiary condition, theKlein-Gordon equation. A new Lagrangian for the Weinbergtheory is proposed which is scalar and Hermitian. It is built on the basis of the concept ofWeinberg doubles. The origin of acontradiction between the classical theory, the Weinbergtheorem B – A = for quantum relativisticfields, and the claimed longitudity of the antisymmetrictensor field [transformed on the (1, 0) (0, 1)Lorentz group representation] after quantization isclarified. Analogs of the j = 1/2 Feynman–Dysonpropagator are presented in the framework of the j = 1 Weinberg theory.It is then shown that under a definite choice of fieldfunctions and initial and boundary conditions themassless j = 1 Weinberg–Tucker–Hammerequations contain all the information that the Maxwell equationsfor the electromagnetic field have. Thus, the formerappear to be of use in describing some physicalprocesses.     

广义相对论浅释(1)

本文用通俗的方法介绍了广义相对论的基本思想 ,并得到了史瓦西场时空弯曲的规律及质点在史瓦西场中自由运动的规律 ,从而解决了引力红移 ,CS原子钟环地球飞行后与地面上 CS原子钟的时差 ,行星进动 ,光子经过太阳表面时的偏转角 ,雷达回波延迟等问题 .     

A model with flavor-dependent gauged U(1)_(B-L_1)×U(1)_(B-L_2-L_3) symmetry

We propose a new model with flavor-dependent gauged U(1)_(B-L_1)×U(1)_(B-L_2-L_3) symmetry in addition to the flavor-blind symmetry in the Standard Model. The model contains three right-handed neutrinos to cancel gauge anomalies and several Higgs bosons to construct the measured fermion masses. We show the generic features of the model and explore its phenomenology. In particular, we discuss the current bounds on the extra gauge bosons from the K and B meson mixings as well as the LEP and LHC data, and focus on their contributions to the lepton flavor violating processes of ?_(i+1) →?_iγ(i=1,2).     

U(1)×U(1) quaternionic metrics from harmonic superspace

We construct, using harmonic superspace and the quaternionic quotient approach, a quaternionic-Kähler extension of the most general two centres hyper-Kähler metric. It possesses U(1)×U(1) isometry, contains as special cases the quaternionic-Kähler extensions of the Taub-NUT and Eguchi–Hanson metrics and exhibits an extra one-parameter freedom which disappears in the hyper-Kähler limit. Some emphasis is put on the relation between this class of quaternionic-Kähler metrics and self-dual Weyl solutions of the coupled Einstein–Maxwell equations. The relation between our explicit results and the recent general ansatz of Calderbank and Pedersen for quaternionic-Kähler metrics with U(1)×U(1) isometries is traced in detail.     

h-Deformation of GL(1∣1)

An h-deformation of a (graded) Hopf algebra of functions on supergroup GL(11) is introduced via a contraction of GL _q (11). The deformation parameter h is odd (Grassmann). A related differential calculus on h-superplane is presented.     

An−1(1) reflection K-matrices

We investigate the possible regular solutions of the boundary Yang–Baxter equation for the vertex models associated with the A_n−1⁽¹⁾ affine Lie algebra. We have classified them in two classes of solutions. The first class consists of n(n−1)/2 K-matrix solutions with three free parameters. The second class are solutions that depend on the parity of n. For n odd there exist n reflection K-matrices with 2+[n/2] free parameters. It turns out that for n even there exist n/2 K-matrices with 2+n/2 free parameters and n/2 K-matrices with 1+n/2 free parameters.     

(GaAs)_1(AlAs)_1(001)超晶格电子结构的从头计算

本文用密度泛函线性丸盒轨道原子球近似方法(DFT-LMTO-ASA)对(GaAs)_1(AlAs)_1(001)超晶格的电子结构进行了第一原理性计算。利用Lowdin微扰法在矩阵元中计入d态的影响,可使本文方法仅用阶数很小(32×32)的久期方程便可较满意地处理这个超晶格系统。计算并讨论了该超晶格的带隙,导带极小值处各本征态的分波特性以及GaAs和AlAs层间的价电子转移。我们的结果同最近用计算量大得多的从头算赝势法和完整势线性缀加平面波(FLAPW)法所得的结果进行了比较。结果表明,本文方法不仅具有合理的精度,而且有快速高效率的特点,更适于研究层数较多或结构更复杂的半导体超晶格,如(GaAs)m(AlAs)n等系统的电子结构性质。     

量子材料大观园(1)

浪淘沙·文心涨落无欲睹芳容,经典西东。北南风景枉玲珑。正看时光回转后,反演无穷。有意步萍踪,量子匆匆。对角一幕解三重。欲挽本征何处是,简并寒冬。Ⅰ.让声子来存储信息–热导回线在信息领域,热很大程度上是个坏小子。不过,也有时候,热导跟电导一样,是可以利用来存储信息的。与电输运比较,热输运毫无疑问比较慢、比较粗,且热量自由散漫惯了,难以驾驭,也是事实。     

量子力学的诞生(1)

一、量子力学诞生的背景 在十九世纪末,经典物理学理论已经发展到相当完善的阶段。进入廿世纪后,对经典物理理论的研究转移到把这些理论应用于具体问题,因而逐渐脱离基本理论的范围。本世纪初,物理学的基本理论研究已进到近代物理的领域,主要集中在下面三个方面: 1.从经典电动力学的研究进入到相对论的研究。1905年爱因斯坦提出了狭义相对论,1917年又提出广义相对论,从此相对论不单是理论物理学家们竞相钻研的对象,而且为全世界所瞩目。狄拉克曾回忆道[1]:“当时一个奇特的事件发生了。相对论以极大的冲力来到了世界上。骤然间,每个人都谈论…     

甲醇分子在金红石TiO2(110)和锐钛矿TiO2(001)表面吸附和反应的活性位点

通过高分辨的扫描隧道显微术研究并比较了金红石型TiO₂(110)-(1×1)和锐钛矿型TiO₂(001)-(1×4)两种表面的活性位点． 在金红石型TiO₂(110)-(1×1)表面, 观察到氧空位缺陷是O₂和CO₂分子的活性吸附位点,而五配位的Ti原子是水分子和甲醇分子的光催化反应活性位点．在锐钛矿型TiO₂(001)-(1×4)表面,观察到完全氧化的表面,Ti原子更可能是六配位的,H₂O和O₂分子均不易在这些Ti原子上吸附．经还原后表面出现富Ti的缺陷位点, 这些缺陷位点对H₂O和O₂分子表现出明显的活性． 锐钛矿型TiO₂(001)-(1×4)表面的吸附和反应活性并不具有很高的活性,某种程度上其表现出的活性似乎低于金红石型TiO₂(110)-(1×1)表面．     

Preparation, structure and ferromagnetic properties of the nanocrystalline Ti1-xMnxO2 thin films grown by radio frequency magnetron co-sputtering

This paper reported that the Mn-doped TiO2 films were prepared by radio frequency （RF） magnetron cosputtering. X-ray diffraction measurements indicate that the samples are easy to form the futile structure, and the sizes of the crystal grains grow big and big as the Mn concentration increases. X-ray photoemlssion spectroscopy measurements and high resolution transmission electron microscope photographs confirm that the manganese ions have been effectively doped into the TiO2 crystal when the Mn concentration is lower than 21%. The magnetic property measurements show that the Ti1-xMnxO2 （x = 0.21） films are ferromagnetic at room temperature, and the saturation magnetization, coercivity, and saturation field are 16.0 emu/cm^3, 167.5 × 80 A/m and 3740 × 80 A/m at room temperature, respectively. The room-temperature ferromagnetism of the films can be attributed to the new futile Ti1-xMnxO2 structure formed by the substitution of Mn^4＋ for Ti^4＋ into the TiO2 crystal .lattice, and could be explained by O vacancy （Vo）-enhanced ferromagnetism model.     

表面缺陷对一氧化碳和甲基基团在金红石TiO2(110)表面吸附的影响

本文利用程序升温脱附技术研究了氧空位浓度对甲基基团和CO在R-TiO₂(110)表面吸附的影响. 结果表明,随着氧空位浓度的变化,吸附在桥氧位的甲基基团和吸附在五配位Ti⁴⁺位点上的CO分子的脱附温度呈现了不同的趋势,揭示了表面缺陷可能对R-TiO₂(110)不同位点上的物质吸附具有重要影响.     

Theoretical study on the reactions of CH3NHNH2 with ground state O(3P) atom and excited state O(1D) atom

The reaction mechanisms of methylhydrazine (CH₃NHNH₂) with O(³P) and O(¹D) atoms have been explored theoretically at the MPW1K/6-311+G(d,p), MP2/6-311+G(d,p), MCG3-MPWPW91 (single-point), and CCSD(T)/cc-pVTZ (single-point) levels. The triplet potential energy surface for the reaction of CH₃NHNH₂ with O(³P) includes seven stable isomers and eight transition states. When the O(³P) atom approaches CH₃NHNH₂, the heavy atoms, namely N and C atoms, are the favourable combining points. O(³P) atom attacking the middle-N atom in CH₃NHNH₂ results in the formation of an energy-rich isomer (CH₃NHONH₂) followed by migration of O(³P) atom from middle-N atom to middle-H atom leading to the product P6 (CH₃NNH₂+OH), which is one of the most favourable routes. The estimated major product CH₃NNH₂ is consistent with the experimental measurements. Reaction of O(¹D) + CH₃NHNH₂ presents different features as compared with O(³P) + CH₃NHNH₂. O(¹D) atom will first insert into C–H2, N1–H4, and N2–H5 bonds barrierlessly to form the three adducts, respectively. There are two most favourable paths for O(¹D) + CH₃NHNH₂. One is that the C–N bond cleavage accompanied by a concerted H shift from O atom to N atom (mid-N) leads to the product P_I (CH₂O + NH₂NH₂), and the other is that the N–N bond rupture along with a concerted H shift from O to N (end-N) forms P_IV (CH₃NH₂ + HNO). The similarities and discrepancies between two reactions are discussed.     

A DFT study on the formation of CH3O on Cu2O(1 1 1) surface by CH3OH decomposition in the absence or presence of oxygen

The formation mechanism of CH₃O by the adsorption and decomposition of CH₃OH on clean and oxygen-precovered Cu₂O(1 1 1) surface has been investigated with density functional theory method together with the periodic slab models. Two possible formation pathways of CH₃O by CH₃OH decomposition on oxygen-precovered (O_pre) Cu₂O(1 1 1) surface were proposed and discussed. One is the O-H bond-cleavage of CH₃OH with H migration to O_pre to form CH₃O; the other is the C-O bond-scission of CH₃OH with CH₃ migration to O_pre leading to CH₃O_pre. The calculated results show that the O-H bond-breaking path has the lowest activation barrier 26.8 kJ mol⁻¹, the presence of oxygen-precovered on Cu₂O(1 1 1) surface exhibits a high surface reactivity toward the formation of CH₃O by the O-H bond-cleavage of CH₃OH, and reduce the activation barrier of O-H bond-cleavage. The C-O bond-breaking path was inhibited by dynamics, suggesting that the O atom of CH₃O is not from the oxygen-precovered, but comes from the O of CH₃OH. Meanwhile, the calculated results give a clear illustration about the formation mechanism of CH₃O in the presence of oxygen and the role of oxygen at the microscopic level.     

Synthesis of spinel lithium titanate anodes incorporated with rutile titania nanocrystallites by spray drying followed by calcination

Lithium insertion into spinel Li₄Ti₅O₁₂ incorporated with rutile TiO₂ was investigated in order to clarify the redox mechanism responsible for the first plateau at 1.5 V vs. Li/Li⁺. Spherical Li₄Ti₅O₁₂ powders with an average diameter of 2-3 μm can be achieved by spray drying followed by sintering process. The Li/Ti molar ratio in the precursor is selected as the factor for preparing spinel Li₄Ti₅O₁₂ powders with different concentrations of rutile TiO₂. The specific capacity from the first plateau at 1.5 V contributes to the major portion in the overall capacity. The rutile TiO₂ in spinel Li₄Ti₅O₁₂ anodes tends to improve the specific capacity at the first plateau. This can be attributed to two possible reasons: (i) rutile TiO₂ provides an additional number of sites (i.e., oxygen octahedral vacancy in rutile TiO₂) for the Li insertion, and (ii) less amount of residual Li oxides results in high electronic conductivity. The Li₄Ti₅O₁₂ anodes display high rate capability with low irreversible capacity, indicating good reversibility of insertion/de-insertion of Li ions. The results presented in this work show unambiguously that the presence of rutile TiO₂ in spinel Li₄Ti₅O₁₂ has a positive effect on the performance promotion of Li₄Ti₅O₁₂ anodes.     

过渡金属(Fe,Co,Ni,Zn)掺杂金红石TiO2的电子结构和光学性质

采用基于密度泛函理论的第一性原理方法对未掺杂以及不同浓度过渡金属Fe,Co,Ni,Zn掺杂金红石TiO₂的超晶胞体系进行了几何优化,并讨论了其晶格常数,电子能带结构和光学性质.研究结果表明:掺杂前后的晶格参数与实验值偏差在3.6%以下;适量的过渡金属掺杂不但影响体系能带结构,拓宽光吸收范围,而且扮演着俘获电子的重要角色,有利于光生电子-空穴对的有效分离以及增强光吸收能力;Fe,Co,Ni,Zn最佳理论掺杂体系分别为Ti_0.75Fe_0.25O₂,Ti_0.75Co_0.25O₂,Ti_0.75Ni_0.25O₂,Ti_0.83Zn_0.17O₂;Fe,Co,Ni3d态分裂为t_2g和e_g态,分别贡献于价带高能级和导带低能级部分,促进了电子-空穴对的生成,从而可提高TiO₂的光催化性能;Zn3d态电子成对填满轨道,不易被激发,故光催化活性无明显提高.     

Adsorption and reaction of glycine on the rutile TiO2(011) single crystal surface

The adsorption and reaction of glycine on the surface of a rutile TiO₂(011) single crystal has been studied by X-ray Photoelectron Spectroscopy (XPS) and Temperature Programmed Desorption (TPD) techniques. Special attention was given to the formation and stability of the zwitterion structure (⁺NH₃–CH₂–COO^?) in comparison to that of the dissociated structure (NH₂–CH₂–COO^?). Both species have been observed on the surface at 300 K. The zwitterion structure was found less stable than the dissociated structure. This is in line with other experimental results related to proline on rutile TiO₂(110) single crystal [13, 14], glycine on rutile TiO₂(110) single crystal [17, 24] and computational results related to glycine on rutile TiO₂(110) single crystal [25]. By 500 K most of the zwitterion structure has been converted to the dissociated one. TPD results indicated that glycine reacts in a similar way to carboxylic acids on this surface with the main decomposition products being ketene (CH₂=C=O). Other masses left unassigned for were also observed during TPD. The most intense being m/e 55 that might be due to =CH–C(O)N=or C(O)N=CH fragments.     

CO和O2分子与TiO2(110)表面负载Pt单原子的相互作用

Pt单原子在低温CO氧化反应中具有很高的催化活性. 利用扫描隧道显微术与密度泛函理论，研究了Pt单原子在还原性TiO₂(110)表面的吸附行为及其与CO和O₂分子的相互作用. 研究发现在80 K低温下，TiO₂表面的氧空位缺陷是Pt单原子的最优吸附位. 将CO和O₂分子分别通入Pt单原子吸附后的TiO₂表面，研究相应的吸附构型. 实验表明在低覆盖度下，单个Pt原子会俘获一个CO分子，CO分子同时与表面次近邻的五配位Ti原子(Ti_5c)成键，进而形成非对称的Pt-CO 复合物构型. 将样品从80 K升温到100 K后，TiO₂表面的CO分子会迁移到Pt-CO处形成Pt-(CO)₂的复合结构. 对于O₂分子，单个Pt原子同样会吸附一个O₂分子，O₂分子也会与最近邻或次近邻的Ti_5c原子成键形成两种Pt-O₂构型. 这些结果在单分子尺度上揭示了CO和O₂与Pt单原子的相互作用，呈现了CO与O₂反应中的初始状态.     

Ion-impact chemistry in the system titanium-oxygen (studies on bombardment-enhanced conductivity—III)

The bombardment of TiO₂, whether poly- or single crystalline, with Kr ions leads to an altered surface layer having the following characteristics. It exhibits a high electrical conductivity, has the diffraction pattern of finely polycrystalline Ti₂O₃, is on the average 110 ± 20 Å thick (for 30 keV Kr), and is indefinitely stable in air at room temperature. The formation of the layer is favored by increasing the target temperature. Formation is half complete at (6 ± 2) × 10¹⁶ ions/cm², hence at a dose substantially greater than that for the half completion of sputter equilibrium ([7 ± 2] × 10¹⁵ ions/cm²). One model which could lead to Ti₂O₃ can be excluded fairly readily: this is thermal-spike stimulated vaporization, as the relevant vapor pressures are too low. More satisfactory is a model in which, due to either preferential oxygen sputtering or internal precipitation of oxygen, Ti₂O₃ nuclei are formed and grow. The reason that the stoichiometry is precisely Ti₂O₃ can be rationalized by an argument based on surface binding energies (E_b), in the sense that E_b for TiO₂ to sputter congruently is 6.4 eV, to yield nuclei of Ti₃O₅ is 5.7, to yield nuclei of Ti₂O₃ is 5.1, and to yield TiO is 6.4. A similar rationalization holds also for impact-induced chemical changes observed or inferred with AgBr, CuO, Fe₂O₃, MoO₃, U₃O₈ and V₂O₅, except that here thermal-spike stimulated vaporization cannot be excluded.