《广义相对论入门讲座》连载④——度规张量

1度规张量的引入在三维平直空间中,在直角坐标系里,两点之间的距离dl可表示为dl2=dx2+dy2+dz2(1)变换到另一个直角坐标系,它变为dl2=dx′2+dy′2+dz′2(2)如果选用球坐标系,则为dl2=dr2+r2dθ2+r2sin2θd2(3)     

Review of nuclear magnetic resonance studies on iron-based superconductors

The newly discovered iron-based superconductors have triggered renewed enormous research interest in the condensed matter physics community. Nuclear magnetic resonance （NMR） is a low-energy local probe for studying strongly correlated electrons, and particularly important for high-Tc superconductors. In this paper, we review NMR studies on the structural transition, antiferromagnetic order, spin fluctuations, and superconducting properties of several iron-based high-Tc superconductors, including LaFeAsOl_xFx, LaFeAsOl_x, BaFe2As2, Bal_xKxFe2As2, Cao.23Nao.67Fe2As2, BaFe2（Asl_xPx）2, Ba（Fel_xRux）2As2, Ba（Fel_xCox）2As2, Lil＋xFeAs, LiFel_xCoxAs, NaFeAs, NaFel_xCoxAs, KyFe2_xSe2, and （T1,Rb）yFe2_xSe2.     

激光激发Cs+H_2系统形成CsH分子机理的实验研究

在Cs-H2混合系统中用激光将Cs原子激发到6P3/2能级,研究了CsH分子的形成机制.利用光学吸收法得到6P3/2态的密度及其空间分布,能量合并过程6P3/2+6P3/2→6D+6S1/2产生6D态原子;猝灭过程Cs(6P3/2)+H2(v=0)→Cs(6S1/2)+H2(v=2)产生H2(v=2)态.由6P3/2态原子密度及6D→6P3/2与6P3/2→6S1/2的荧光比得到碰撞能量合并速率系数,在不同的H2密度下,测量了转移荧光强度I895,得到了H2(2,J)态的产生速率系数kH2(2,J)=1.     

The structural,electronic, and magnetic properties of SrFeOn（n=2 and 2.5）： a GGA＋U study

Using density-functional calculations within the generalized gradient approximation (GGA)+U framework,we investigate the structural,electronic,and magnetic properties of the ground states of SrFeOn (n = 2 and 2.5).The magnetism calculations show that the ground states of both SrFeO2 and SrFeO2.5 have G type antiferromagnetic ordering,with indirect band gaps of 0.89 and 0.79 eV,respectively.The electronic structure calculations demonstrate that Fe cations are in the high-spin state of (dz2 )2(dxz,dyz)2(dxy)1(dx2 y2 )1(S = 2),unlike the previous prediction of (dxz,dyz)3(dxy)1(dz2 )1(dx2 y2 )1(S = 2) for SrFeO2,and in the high-spin state of (dxy,dxz,dyz,dx2 y2 ,dz2 )5(S = 5/2) for SrFeO2.5.     

电荷调控下Ti3C2O2和V2CO2吸附CH4的第一性原理计算

本文采用第一性原理计算首先研究了Ti3C2O2和V2CO2与CH4气体分子之间的相互作用,发现Ti3C2O2和V2CO2对CH4的吸附较弱属于物理吸附,不适宜用作探测CH4。在此基础上研究了电荷调控下CH4气体分子与Ti3C2O2和V2CO2之间的相互作用。结果表明：随着体系电荷态的增加,Ti3C2O2和V2CO2对CH4气体分子的吸附作用逐渐增加变为化学吸附。当体系电荷态大于或等于-2时,CH4气体分子在Ti3C2O2和V2CO2表面可以被有效捕获。撤去电荷后,Ti3C2O2、V2CO2与CH4气体分子之间的吸附恢复至物理吸附,CH4气体分子易脱附。因此,通过调控Ti3C2O2和V2CO2的电荷态,可以简单地实现CH4的捕获与释放。Ti3C2O2和V2CO2有望成为CH4探测或捕获材料。     

Electron impact excitation rate coefficients of N II ion

This paper calculates the electron impact excitation rate coefficients from the ground term 2s²2p^{2 3}P to the excited terms of the 2s²2p², 2s2p³, 2s²2p3s, 2s²2p3p, and 2s²2p3d configurations of N II. In the calculations, multiconfiguration Dirac--Fork wave functions have been applied to describe the target-ion states and relativistic distorted-wave calculation has been performed to generate fine-structure collision strengths. The collision strengths are then averaged over a Maxwellian distribution of electron velocities in order to generate the effective collision strengths. The calculated rate coefficients are compared with available experimental and theoretical data, and some good agreements are found for the outer shell electron excitations. But for the inner shell electron excitations there are still some differences between the present calculations and available experiments.     

硝基甲烷异构化反应势能面的ab initio研究

在B3LYP/ 6 311++G(2d ,2p)水平上 ,优化得到硝基甲烷CH3 NO2 的 10种异构体和 2 3个异构化反应过渡态 ,并用G2MP2方法进行了单点能计算 .根据计算得到的G2MP2相对能量 ,探讨了CH3 NO2 势能面上异构化反应的微观机理 .研究表明 ,反应初始阶段的CH3 NO2 异构化过程具有较高的能垒 ,其中CH3 NO2 的两个主要异构化反应通道 ,即CH3 NO2 →CH3 ONO和CH3 NO2 →CH2 N(O)OH的活化能分别为 2 70 .3和 2 6 7.8kJ/mol,均高于CH3 NO2的C -N键离解能 .因而 ,从动力学角度考虑 ,CH3 NO2 的异构化反应较为不利 .     

离子注入合成β-FeSi2薄膜的显微结构

采用MEVVA源(MetalVaporVacuumArcIonSource)离子注入合成βFeSi2薄膜,用常规透射电镜和高分辨电镜研究了不同制备参数下βFeSi2薄膜的显微结构变化.研究结果表明:调整注入能量和剂量,可以得到厚度不同的βFeSi2表面层和埋入层.制备过程中生成的α,β,γ和CsCl型FeSi2相的相变顺序为γFeSi2→βFeSi2→αFeSi2,CsClFeSi2→βFeSi2→αFeSi2或βFeSi2→αFeSi2.当注入参数增加到60kV,4×1017ionscm2,就会导致非晶 关键词： β-FeSi2 半导体薄膜 金属硅化物 离子注入 透射电子显微镜     

The Inversionless Amplification in a Tripod System of SrRb Atoms in a Magneto-optical Trap

The probe transmission spectra around the atomic transition 52S1/2,F = 2 → 52P3/2,F = 2 of 87Rb are measured in a magneto-optical trap by adding a coupling field around the atomic transition 52S1/2, F = 2 → 52 P3/2, F1 = 2. The inversionless amplification is observed in the spectrum over the atomic transition 5 2 S1/2, F = 2 → 52pa/2, Fr = 2. The tripod eleetromagnetically induced transparency is proposed to account for the ampli- fication feature, in which population distributions among these related atomic levels play an important role.     

白光LED用Ba2B2P2O10∶Eu2+绿色荧光粉的光谱特性

采用高温固相法制备了一种适于近紫外光激发,发射绿光的Ba2B2P2O10∶Eu2+材料,并研究了材料的发光性质.Ba2B2P2O10∶Eu2+材料的发射光谱为一峰值位于522 nm的非对称单峰宽谱|监测522 nm发射峰,所得激发光谱覆盖300~450 nm,主峰位于381 nm,为Eu2+的5d→4f跃迁特征激发谱带.利用van Uitert公式计算了Eu2+取代Ba2B2P2O10中Ba2+时所占晶体学格位,得出507 nm和542 nm发射峰分别归属于八配位和六配位的Eu2+发射.研究发现,Eu2+浓度对Ba2B2P2O10∶Eu2+材料的发射强度有影响,并判断出Eu2+在Ba2B2P2O10中发射的自身浓度猝灭机理为电偶极-电偶极相互作用.     

Synthesis,structure, spectroscopic (FT-IR) and density functional modelling studies of 1-[(4-ethoxyphenylimino)methyl]napthalene-2-ol

Synthesis, crystallographic characterisation, spectroscopic (Fourier transform infrared spectroscopy [FT-IR]) and density functional modelling studies of the Schiff base 1-[(4-ethoxyphenylimino)methyl]napthalene-2-ol (C₁₉H₁₇NO₂) have been reported. The molecular structure obtained from X-ray single-crystal analysis of the investigated compound in the ground state has been compared using Hartree–Fock and density functional theory (DFT) with the 6-311++G(d,p) basis set. In addition to the optimised geometrical structures, atomic charges, molecular electrostatic potential, natural bond orbital, non-linear optical (NLO) effects and thermodynamic properties of the compound have been investigated by using DFT. The experimental (FT-IR) and calculated vibrational frequencies (using DFT) of the title compound have been compared. The solvent effect was also investigated for obtained molecular energies and the atomic charge distributions of the compound. There exists a good correlation between experimental and theoretical data for enol-imine form of the compound. The total molecular dipole moment (µ), linear polarisability (α), and the first-order hyperpolarisability (β) were predicted by the B3LYP method with different basis sets 6-31G(d), 6-31+G(d,p), 6-31++G(d,p), 6-311+G(d) 150 and 6-311++G(d,p) for investigating the effects of basis sets on the NLO properties. Our computational results yield that β_tot for the title compound is greater than those of urea.     

Experimental and theoretical investigations into the electronic structure of CF2Br2 by electron momentum spectroscopy

The binding energy spectra and electron momentum density distributions for the valence orbitals of CF₂Br₂ have been obtained by using electron momentum spectroscopy (EMS) at an impact energy of 1200 eV plus binding energy. The measured electron momentum profiles are compared with Hartree–Fock (HF) and density functional theory (DFT) calculations with different-sized basis sets. In general, the DFT-B3LYP calculation using the large basis sets of 6-311++G** and aug-cc-pVTZ fairly describe the experimental results. Moreover, the controversial orderings of the outer valence orbitals have been reassigned. The pole strength of the main ionization transition from the inner valence orbital of 1b₂ is determined.     

环戊烯分子内价轨道1a′的电子动量谱学研究

报道了环戊烯（C₅H₈）分子1a′轨道的电子动量谱，并且给出了价 轨道的电离能谱信息 .实验在非共面对称几何条件下用能量多道型电子动量谱仪完成，入射电子的能量为1200 eV 加结合能.通过Hartree-Fock 和密度泛函方法计算得到了C₅H₈分子 1a′轨道的动量谱. 对1a′轨道的电子动量谱的实验值和理论计算进行了比较，得到了该轨道的极强度（pole s trength）的信息.     

铝团簇的电子自旋极化与核自旋-自旋偶合的理论研究

利用传统的密度泛函理论在B3LYP/6-31 G(d)水平上优化了铝簇(Aln ,Aln与Aln-,n=2~9)的几何结构,并利用偶合的微扰的密度泛函理论在B3LYP/6-311 G(3df)水平上计算了核自旋-自旋偶合常数.优化结果表明Aln(n=2~9)中的电子是自旋极化的,与早期的质谱实验一致.核自旋-自旋偶合常数的计算结果表明电子的自旋极化与原子核的自旋取向有密切关系.     

组氨酸电离能与红外光谱的密度泛涵理论计算研究

采用混合密度泛涵理论中的B3LYP方法,结合4种基组6-31G(d),6-31G(df, p),6-31+G(d)和6-311+G(2d, 2p),系统计算了光合反应中心叶绿素的配位体-组氨酸在空气、四碌化碳、四氢呋喃、水和蛋白质模拟环境中的几何结构、电离能、红外光谱及同位素标记谱。计算及分析结果表明：组氨酸分子的几何参数在不同计算基组和介质中略有不同,且C₂—N₃,N₃—C₄的键长在空气中最大;同一介质中,增大计算基组和采用扩散函数,均使计算的单点势能和振动频率降低,电离能增加,对应光谱强度增高;而同一计算方法下,介质的电介常数越高,分子的单点势能越低,电离能越小,对应的振动频率减小强度增加;另外,电离能和主要特征峰位及其15N和13C标记谱的计算结果与文献中的实验结果相吻合。所有计算均显示,高基组和施加扩散函数的计算结果与实验更接近。该研究为深入探索叶绿素与组氨酸配位后在光合反应中心的功能与振动光谱特性提供理论参考依据。     

聚对苯二甲酸丁二醇酯二聚体键离能的理论研究

采用密度泛函理论方法对聚对苯二甲酸丁二醇酯(PBT)二聚体的键离能进行了计算.为了选取较为精确的方法来计算PBT各个键的键离能,以与PBT具有相同的酯基官能团的乙酸乙酯为模型参照物.采用M062X, B3P86, M06, PBE0, wB97xD方法分别在基组6-31G(d), 6-311G(d), 6-311+G(d, p), 6-311++G(d, p), cc-pVDZ, cc-pVTZ水平下对乙酸乙酯的键离能进行计算.通过对比计算结果与iBonD数据库的乙酸乙酯实验测定值可知,M062X在基组6-311G(d)水平下计算结果与实验值最为接近.因此,本研究采用M062X方法在基组6-311G(d)水平下对聚对苯二甲酸丁二醇酯(PBT)二聚体的键离能进行计算.计算结果表明：在PBT的各键中C-C_arcmatic键的键离能最大,主链上的C-C键离能最小,为370.9 kJ/mol.其次就是C-O键,为404.6 kJ/mol.基于PBT键离能的计算结果,设计了3条PBT二聚体热降解过程可能形成的反应路径,分析了热解产物的形成机理.结果表明PBT二聚体热解过程可...     

苯甲醇分子HOMO和N-HOMO轨道的电子动量谱学研究

利用第三代电子动量谱仪研究了苯甲醇(C_6H_5CH_2OH)分子的最高占据轨道(HOMO)和次最高占据轨道(N-HOMO)电子动量谱,给出了外价轨道的电离能谱信息.实验在非共面对称几何条件下完成,入射电子的能量为2400 eV加结合能.通过密度泛函方法计算得到了苯甲醇分子最高和次最高占据轨道的动量谱,理论与实验结果符合较好.     

4,6-二甲氧基-2-嘧啶氨基甲酸甲酯分子结构与光谱

运用密度泛函理论B3LYP方法,6-311G*和6-311 G*基函数对4,6-二甲氧基-2-嘧啶氨基甲酸甲酯分子结构与光谱性质进行理论研究,得到分子的平衡结构参数和最大吸收波长.4,6-二甲氧基-2-嘧啶氨基甲酸甲酯分子具有Cs对称性和较大的前线轨道能隙值.基函数对计算结果无影响.