10Neq+(q=1～3)的电荷损失截面

采用托马斯－费米近似和二体碰撞近似,计算了多电荷离子１０Ｎｅ＾ｑ＋与中性原子Ｈ和Ｈｅ碰撞的电荷损失截面以及电子的动量分布和离子势函数分布。     

_(18)Ar~(q~ )(q=3,4)与H和He碰撞的电荷剥离截面

采用二体碰撞近似和托马斯 -费米近似计算了多电荷离子18Arq ( q =3,4 )与中性原子H和He碰撞的电荷剥离截面以及Arq 的势函数和电子动量分布 ,计算结果与文献 [4]中的数据符合得较好。所导出的计算公式和编制的计算程序可以计算任何一个多电荷离子Aq 与H或He碰撞的电荷剥离截面。因而具有一定的普适性。     

54Xe^q＋（q=1,2）与H和He碰撞的电荷剥离截面

采用二体碰撞近似和托马斯－费米近似方法计算了多电荷离子５４Ｘｅｑ＋ （ｑ ＝ １,２ ）与中性原子Ｈ和Ｈｅ 碰撞的电荷剥离截面、电子动量分布和离子势函数分布。计算结果与平面波玻恩近似结果符合得较好     

36Krq+(q=1,2)与H和He碰撞的电荷剥离截面

采用二体碰撞近似和托马斯-费密近似方法计算了多电荷离子₃₆Kr^q+的势函数和电子动量分布,以及它与中性原子H和He碰撞的电荷剥离截面. 关键词：     

_(18)Ar~(q~+)(q=3,4)与H和He碰撞的电荷剥离截面

采用二体碰撞近似和托马斯 -费米近似计算了多电荷离子18Arq+( q =3,4 )与中性原子H和He碰撞的电荷剥离截面以及Arq+的势函数和电子动量分布 ,计算结果与文献 [4]中的数据符合得较好。所导出的计算公式和编制的计算程序可以计算任何一个多电荷离子Aq +与H或He碰撞的电荷剥离截面。因而具有一定的普适性。     

近玻尔速度氙离子激发钒的K壳层X射线

测量了2.4—6.0 MeV Xe~(20+)离子轰击V靶表面过程中辐射的X射线.计算了V的K壳层X射线发射截面,并将实验结果与平面波恩近似、ECPSSR、两体碰撞近似的理论计算进行了对比.讨论了近玻尔速度非对称碰撞过程中,BEA模型估算高电荷态重离子激发内壳层电离的修正因素.结果表明,综合考虑库仑偏转和有效电荷态修正后,BEA理论与实验结果符合较好.     

多电荷碳离子的电荷损失截面

 研究了多电荷碳离子分别与中性氢原子或氦原子碰撞的电荷损失截面,同时计算了多电荷碳离子的电势函数和电子动量分布,其中电荷数为5的碳离子的截面数据与Shirai等人的计算结果符合得相当好。所导出的计算公式和编制的计算程序可以推广计算任何一个多电荷离子A^q+与H或He碰撞的电荷损失截面,因而具有一定的普适性。     

多电荷离子的电子动量分布和电子剥离截面的数值研究

计算了多电荷离子的电子动量分布和多电荷离子与中性原子碰撞的电子剥离截面。     

强扰动区C~(q+)离子与He原子碰撞中有效电荷研究

本文利用经典过垒电离模型(Class Over Barrier Ionization)处理100-400ke V/amu强扰动区(q/v1)的不同价态非全裸离子Cq+(q=1-4)与全裸离子H1+,He2+,Li3+与He原子碰撞过程.发现相同价态下,全裸离子的双单电离截面比R21明显低于非全裸离子,原因在于两者的电子结构明显不同.非全裸离子的外壳层电子在碰撞过程中会有一定几率过垒,这在以往的研究中并未考虑.利用模型计算结果与实验数据的比对,估计入射离子第二有效电荷,最终确定入射离子在电离过程中的第一和第二有效电荷.     

辐射复合截面的扭曲波计算

采用非相对论量子计算方法计算了电子与高电荷态离子碰撞的辐射复合截面, 其中连续态电子的波函数是由扭曲波近似方法(DWBE)获得. 计算了低能电子与中、低核电荷的高电荷态离子(类H和类Li)的辐射复合截面, 并与采用有效电荷的库仑波计算结果进行了比较, 说明了扭曲波计算的重要性.     

核磁共振碳谱研究:烷烃化学位移和(CSS)与分子路径指数矢量(VPM)

系统研究了核磁共振碳谱和化学位移规律及其定量构谱关系(QSSR).本文研究了一组十元素分子路径指数矢量VPM,并发现它与烷烃化学位移和CCS有良好线性相关性.采用多元线性回归进行准确估计与预测,结果优良.     

稠苯芳杂环及其烷基质子化学位移的计算

本文提出了予测稠苯芳杂环及其烷基链上质子化学位移的计算方法。 将稠苯芳杂环化合物用凯库勒式表示,计算式为为需考虑的苯环内的乙烯基效应。σ_mi,ci为各苯环的环流效应。σ_1,Hc为各芳杂环的屏蔽效应,对杂环上质子它就是该单独芳杂环上相应质子的δ值,对苯环上质子要将它分解为各结构因素的效应,即:σ_1,He=(1/2)^d-1δ_x=y(或σ_z)+σ_c-c·σ_m,H. σ_x-y与σ_z为杂原子或其基团的屏蔽效应,σ_c=c为存在于芳杂环中的乙烯基的效应,σ_m,Hc为芳杂环的环流效应,d为对不同质子所考虑的键数。有取代基时需考虑取代基的效应。计算环上烷基质子的公式为:δ=σ_p,CH3+ασ_c,CH3+βσ_t,CH3+σ_l,G σ_l,G为稠苯芳杂环基的某级效应。     

Reduced s-d model with antiferromagnetically coupled impurity spins

An antiferromagnetic equivalent-neighbour Heisenberg interaction H_i between impurity spins is added to the reduced s-d Hamiltonian H_r previously introduced by simplifying the Kondo s-d exchange Hamiltonian H_K. Asymptotic mean-field theory is developed for H_r + H_i, in the presence and absence of external magnetic field, and applied to (La_1−xCe_x)Al₂ alloys. Specific heat c_i(T) and zero-field susceptibility χ_i(0,T) curves for (La_1−xCe_x)Al₂ are depicted. The coupling constants of H_r + H_i and conduction bandwidth are adjusted so that T_c temperatures for x = 0.2, 0.1 are equal to the experimental values. c_i(T) exhibits a jump at T_c and is decreasing for T < T_c. χ_i(0,T) has a first order pole at T_c which corresponds to the maximum of experimental susceptibility and χ_i(0,0) > 0. These results improve those obtained earlier on the grounds of H_r theory.     

Interrelations of discrete Painlevé equations through limiting procedures

We study the discrete Painlevé equations associated to the affine Weyl group which can be obtained by the implementation of a special limits of -associated equations. This study is motivated by the existence of two -associated discrete both having a double ternary dependence in their coefficients and which have not been related before. We show here that two equations correspond to two different limits of a -associated discrete Painlevé equation. Applying the same limiting procedures to other -associated equations we obtained several -related equations most of which have not been previously derived.     

Structural phase transitions at clean and metal-covered Si(111) surfaces investigated by RHEED spot analysis

Structural phase transitions between various kinds of superlattice structures formed on a Si(111) surface have been investigated by spot analysis of reflection high-energy electron diffraction (RHEED). Reversible transitions induced by temperature changes and irreversible ones induced by metal depositions were observed. Detailed discussions on the dynamics of the phase transitions are made by quantitative analyses of integrated spot intensity and profile. For a phase transition of 7′7  1′1 structures on a clean Si(111) surface, a hysteresis with temperature difference of 5°C. between in heating and cooling processes was found in the spot intensity change, indicating a first-order transition. Hysteresis was hardly recognized, on the other hand, for transitions of Au-induced superstructures (5×2-Au or ×-Au)  1×1-Au. The spot profiles were found to be broadened during the transition of Si(111)-×-Au  1×1-Au, which was a signature of a continuous transition, while the profiles remained unchanged during the transitions of the 7×7  1×1 and 5×2-Au  1×1-Au phases. Structural conversions induced by In adsorption on the Si(111) surface kept at constant temperatures were also analyzed. The conversions at room temperature were totally dependent on the initial substrate surface structures; the 7×7 surface did not show any structural conversion with In adsorption, while the ×-In surface successively converted to a 2×2 and a × phase with coverage increase. The structural transitions at elevated temperatures were sensitively dependent on the temperatures. Sequences of transitions among the 7×7, 4×1, ×, 1×, and ×4 were quantitatively revealed as changes in RHEED spot intensity.     

The ΔNγ electromagnetic transition form factors GM(q) and GE(q)

A parameter-free, nonperturbative calculation of the ΔNγ electromagnetic transition amplitudes GM*(q2), GE*(q2), and the resonant multipole ratio REM(q2)≡E1+3/2(q2)/M1+3/2(q2) is performed in terms of the well-known nucleon isovector Sachs form factor GMV. Our methods are fully relativistic with conservation of the electromagnetic current guaranteed. We find that GM*(q2) decreases more rapidly than the nucleon dipole form factor when −q21 GeV2/c2 and that REM(q2) remains small even for very high four-momentum transfer implying that the perturbative QCD prediction REM(q2)→1 is purely asymptotic and is valid only for extremely high |q2|.     

ErP5O14非晶玻璃的红外量子剪裁

研究了Er_1.0P₅O₁₄铒非晶玻璃的红外量子剪裁现象. 从吸收谱和激发光谱的计算比较中肯定了Er_1.0P₅O₁₄非晶 玻璃的1537.0 nm红外荧光为多光子量子剪裁荧光. 从Er_1.0P₅O₁₄非晶玻璃的可见和红外荧光发射光谱中发现激发²H_11/2, ⁴G_11/2和⁴G_9/2能级所导致的⁴I_13/2→⁴I_15/2量子剪裁红外荧光很强;基于自发辐射速率、无辐射弛豫速率和能量传递速率等参数的计算,对其量子剪裁机理进行了分析.发现起源于基态的强下转换能量传递{²H_11/2→⁴I_9/2,⁴I_15/2→⁴I_13/2},{⁴G_11/2→⁴I_13/2, ⁴I_15/2→²H_11/2},{⁴G_9/2→⁴F_7/2,⁴I_15/2→⁴I_13/2}和{⁴G_9/2→⁴I_13/2, ⁴I_15/2→²H_11/2}是导致Er_1.0P₅O₁₄非晶玻璃具有强的三光子和四光子量子剪裁红外荧光的原因.研究结果对改善太阳能电池效率有一定意义.