两电子人造分子的能级结构

给出了相距为d的两个单电子圆盘量子点构成的人造分子的能级结构,讨论了能级随d,ω0(谐振子圆频率)及B(外磁场强度)变化的情况。     

MoⅩⅣ-RuⅩⅥ离子的3d104s-3d9 4s4p跃迁谱线波长和振子强度的计算

在对GeⅣ一RuⅩⅥ离子3d94s4p组态能级结构的组态相互作用理论分析计算的基础上,进一步分析了关联效应,量子电动力学(QED)效应及其他效应对等电子序列离子能级结构的影响,找出了沿等电子序列离子能级变化的规律性.在前人研究工作的基础上,预测计算了MoⅩⅣ-RuⅩⅥ离子3d94s4p(J=1/2,3/2)组态能级,由此计算了MoⅩⅣ-RuⅩⅥ离子3d104s-3d94s4p(J=1/2,3/2)跃迁谱线波长,振子强度和跃迁概率.     

Na3GdSi2O7:Tb3+荧光粉发光特性及Gd3+→Tb3+之间的能量传递

采用高温固相法合成了Na3Gd1-xTbxSi2O7(x=0.01,0.02,0.04,0.06,0.08,0.1)系列荧光粉。研究了荧光粉的真空紫外-可见发光光谱和荧光寿命,讨论了Tb3+在扭曲八面体结构(标示为Gd(1)3+)和正三棱柱构型(标示为Gd(2)3+)两种格位中的最低5d轨道能级。同时研究了Gd3+→Tb3+之间无辐射能量传递速率K和无辐射能量传递效率η。研究结果表明:Tb3+在Gd(1)3+格位中的最低允许跃迁和禁戒跃迁的5d轨道能级分别位于235 nm和280 nm,在Gd(2)3+格位中的最低允许跃迁和禁戒跃迁的5d轨道能级分别位于224nm和256 nm。随着Tb3+浓度的增加,能量传递效率及速率显著增大,说明在Na3Gd1-xTbxSi2O7中存在有效的Gd3+-Tb3+能量传递。     

温度对于掺杂在SrAl12O19中Pr3+4f5d发射的影响

测量了在真空紫外光激发下,SrAl12O19∶Pr3 在不同温度(308~483 K)时的发射光谱,同时观测到了电偶极禁戒的4f2→4f2和电偶极允许的4f5d→4f2跃迁。随温度升高,4f5d→4f2与1S0发射的相对强度逐渐增强。运用Pr3 4f2组态最高的能级—1S0能级和4f5d组态最低能级间的热平衡模型成功解释了SrAl12O19∶Pr3 发射光谱随温度变化的现象。     

类Li钙离子精细结构能级和软X射线光谱的理论计算

用多组态HFR方法计算了类Li等电子序列钙(Ca,Z=20)离子1s~2nl(n=2～6,l=0～5)组态的所有能级和电偶极跃迁的软X射线光谱,其中4f→3d,5f→3d及5d→3p、4d→3p由于其下能级跃迁速率较大,容易形成粒子数反转因而可作为激光跃迁,5f→3d、6f→3d跃迁已处于“水窗”波段,而4f→3d的激光跃迁(5.77nm)已为我们最近的实验所证实.并将我们的计算结果与其它理论计算和实验数据进行了比较.     

CO分子的A^1Π（v=1）对d^3△（v=5）态的微扰研究

CO谱带的微扰给谱线的标识和分析带来挑战.这里针对CO A1Ⅱ(v=1)对d3△(v=5)态的徵扰,首先采用有效哈密顿矩阵的方法重新分析了d3△-a3Ⅱ(5,0)带高精度的涉及d3△2和d3△3的振转光谱数据,发现A1Ⅱ的微扰可忽略不计.进一步理论计算了由A1Ⅱ的微扰产生的d3△的△1,△2和△3的转动能级移动扣d3△-a3Ⅱ(5,0)光谱强度的变化.发现△1的能级移动最大,最大可达4 cm-1,这个能级移动随J值的增大而减小;对△2和△3的影响在J小时可忽略不计.光谱强度的改变有类似的变化趋势,涉及到△1的d3△1-a3Ⅱ光谱强度减小量最大可达20%,随J的增大,此减小量变小;对涉及△2和△3的光谱强度此微扰可忽略不计,从而给出了上面实验数据分析中不考虑微扰的原因.     

第一性原理研究Mn和Cu掺杂六钛酸钾(K_2Ti_6O_(13))的电子结构和光学性质

六钛酸钾(K_2Ti_6O_(13))是宽带隙半导体光催化材料,只能响应波长较短的紫外光.为了使K_2Ti_6O_(13)对可见光响应,本文采用第一性原理方法,研究过渡金属Mn和Cu掺杂改性后K_2Ti_6O_(13)的电子结构和光学性质.计算结果表明:Mn,Cu掺杂后K_2Ti_6O_(13)禁带中出现了杂质能级,这些杂质能级由O 2p和Ti 3d与Mn 3d或Cu 3d态杂化而成.对于Mn掺杂的K_2Ti_6O_(13),其带隙值变小,位于能带中间的杂质能级可作为电子跃迁的桥梁,从而实现了对可见光的吸收.对于Cu掺杂的K_2Ti_6O_(13),其带隙值虽略有增大,但是若考虑将与价带相连的杂质能级,带隙值将大大减小,且此杂质能级可抑制光生载流子的复合,使得掺杂后K_2Ti_6O_(13)吸收带边红移至可见光区并在可见光范围内吸收强度明显增强.总的而言,Mn,Cu的掺杂实现了钛酸钾对可见光的吸收,同时Cu掺杂的效果要优于Mn掺杂的效果.研究结果对K_2Ti_6O_(13)在光催化领域上的应用具有重要的意义.     

非晶Nb-Ni合金的电子结构及其磁性和超导电性

用紫外光电子能谱(UPS)研究了非晶Nb_100-xNi_x(x=65,59.8,56.4)合金的电子结构,得到Nb-Ni合金的费密能级位于态密度曲线极小附近。从电子结构说明了Nb-Ni合金中存在双居里点现象的原因。对非晶Nb-Ni合金的电子结构分析指出:能量接近的两个d带杂化结果致使在费密面附近形成新的杂化带,杂化程度与两元素的价差有关。电荷转移引起带峰移动。费密能级态密度中应包含两部分的贡献:有利于磁性的3d电子态和有利于超导的4d电子态。费密能级处这两部分的分 关键词：     

KX（X=Cl,Br,I）晶体中Eu^2＋离子的4f^65d态能级计算

按着4f~6(~7F_J)和5dΓ_1耦合模型,提出了计算KX(X=Cl,Br,I)晶体中Eu~(2+)离子4f~65d能级的方法,导出了能级的参数表达式,并进行了数值计算,计算结果和实验符合较好.     

GaAs_(1-x)P_x中3d过渡金属杂质的电子结构

本文推广了Vogl等人的理论方法,将其用于对GaAs_(1-x)P_x中3d过渡金属杂质电子结构的研究。文中就不同的合金成份x,预言了不同3d杂质的受主能级、施主能级、局域电荷和自旋密度。理论预言与实验数据符合,并且揭示了它们的主要化学趋势。文中还就与理论和实验结果变化趋势有关的物理机制进行了讨论。     

Atomic displacements in bcc dilute alloys

We present here a systematic investigation of the atomic displacements in bcc transition metal (TM) dilute alloys. We have calculated the atomic displacements in bcc (V, Cr, Fe, Nb, Mo, Ta and W) transition metals (TMs) due to 3d, 4d and 5d TMs at the substitutional site using the Kanzaki lattice static method. Wills and Harrison interatomic potential is used to calculate the atomic force constants, the dynamical matrix and the impurity-induced forces. We have thoroughly investigated the atomic displacements using impurities from 3d, 4d and 5d series in the same host metal and the same impurity in different hosts. We have observed a systematic pattern in the atomic displacements for Cr-, Fe-, Nb-, Mo-, Ta-and W-based dilute alloys. The atomic displacements are found to increase with increase in the number of d electrons for all alloys considered except for V dilute alloys. The 3d impurities are found to be more easily dissolved in the 3d host metals than 4d or 5d TMs whereas 4d and 5d impurities show more solubility in 4d and 5d TMs. In general, the relaxation energy calculation suggests that impurities may be easily solvable in 5d TM hosts when compared to 3d or 4d TMs.      

类镍铱离子光谱跃迁研究

重元素高电离的离子特性对研究激光核聚变和Ｘ射线激光等都很重要，本文用３ｄ＾９４ｓ，３ｄ＾９４ｄ，３ｄ＾９４ｐ，３ｄ＾９４ｆ组态相互作用研究了类镍铱离子光谱跃迁。     

The reactiond+d→p+t and elastic deuteron-deuteron scattering at 51.5 Mev

The elastic deuteron-deuteron scattering and the reactionsd(d,p)t andd(d,³He)n have been investigated at an incident deuteron energy of 51.5 MeV. Time-of-flight technique was used for the particle identification. The observed angular distributions for the (d, p) and (d, n) reaction are identical within the accuracy of the experimental data. The experimental results for the reactiond(d, p)t are compared with a theoretical prediction based on the application of a generalized separable potential model to the four nucleon systems. Information on the single deuteron break-up reactiond+d→d+p+n and on the double deuteron break-up reactiond+d→p+p+n+n is contained in the observed continuous proton and deuteron spectra. The double break-up seems to be contribute only with a rather small amount to the whole break-up cross section.     

Study of the d-f Emission,and f-d Ground-State and Excited-State Absorption of Nd3+ in Crystals Using the Simple Model

The simplified model for 4f-5d transitions is applied to obtain the line strengths for emission, ground-state absorption and excited states absorption involving 4f-5d transitions of Nd³⁺ in crystals. The results are host independent for the usual case where 5d crystal-field interaction can be considered as strong, in the sense that the calculated 5d-4f emission relative line strengths will be the same for Nd³⁺ in any host. Also the calculated 4f-5d absorption line strengths can be grouped by the 5d crystal-field components. For each 5d crystal-field component, the group of absorption line strengths for different 4f²5d transition final states forms a pattern independent of the 5d crystal-field component and the host. For practical cases, due to strong but still limited 5d crystal-field splitting, the transitions to different 5d crystal-field components may overlap each other. The theoretical results are used to interpret available experimental data.     

Mechanisms in d + 6Li three-body reactions at low bombarding energies

The three-body reactions induced by low energy deuterons on ⁶Li have been studied. The contributions from the sequential processes through the excited states of the intermediate ⁴He, ⁵Li, ⁶Li and ⁷Li nuclei dominate the coincidence spectra. The quasi-free d + d → d + d, d + α → d + α, and d + d → p + t reactions have been observed and compared with plane wave impulse approximation (PWIA) calculations.     

Gaussian-type functions for the 3d Rydberg and 3d correlation orbitals in B to Ne and Al to Ar

Gaussian-type basis sets for the 3d Rydberg orbitals and 3d correlation orbitals are developed for the first- and second-row main group elements. The numbers of the Gaussian-type functions (GTFs) used for the 3d orbitals are 1–3 for the former elements and 1–4 for the latter elements. The 3d Rydberg orbitals for the first-row main group elements are close to the hydrogen (H) 3d orbitals, but those of the second-row main group elements are very different from H 3d except for Al. A two d or three d GTF set suffices to model the first-row main group elements, but at least four d GTFs are necessary for the second-row main group elements. The Rydberg GTF orbitals, consisting of three GTFs, are converted into correlating orbitals by introducing a single scaling factor. The correlation energies (CEs) calculated using these correlating orbitals cover 99.4–100% of those calculated using Dunning's three primitive GTFs for the first-row main group elements, and 94.9–99.7% of the CEs of Woon and Dunning's d's for the second-row main group elements. The resulting correlating 3d orbitals were tested by picking out F₂ and Cl₂, yielding spectroscopic constants close to or more accurate than those calculated by Dunning's 3d orbitals and Woon and Dunning's 3d orbitals.     

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.     

配对对称性与带间作用

研究d p模型的超导性质.可出现d p配对占主导的情形，配对对称性取决于CuO2面内空穴作用的各向异性，可以是纯d波配对，也可以是纯s波配对.CuO2面内各向排斥作用不能导致空穴配对.欠掺杂区域可以出现“预配对”.当库伯对是局域的则不能根据配对函数求超导临界温度.空穴的退局域以及配对参量对称性的演化也能得到理解. 关键词： d波对称性 d p配对 超导电性     

钡原子三重态的碰撞诱导受激辐射

在XeCl激光光泵的Ba蒸气中,首次观察到波长为551.9nm、606.3nm及611.1nm的受激辐射,它们分别对应于Ba原子的三重态跃迁:6s6d~3D_2—6s6p~3P_1、5d6p~3P_2-6s5d~3D_3及5d6p~3P_1—6s5d~3D_2.对于Ba原子的自旋禁戒跃迁6s7p~1P_1—6s6d~3D_2的可能性进行了探讨.     

Lifetime measurements of higher s- and d-levels in the Na I spectrum

The radiative lifetimes of the 5s, 7s, 8s, 9s and of the 4d, 6d, 7d, 8d, and 9d levels of sodium have been measured by time resolved observations of the fluorescence radiation after stepwise excitation by two pulsed dye lasers.