二氧化钛分子电致发光激发特性研究

采用密度泛函B3P86方法优化得到了沿分子平面不同外电场作用下TiO₂分子的基态稳定构型, 在优化构型下利用杂化CIS (CI-Singles)-B3P86方法在6-311＋G*基组水平上, 研究了不同外电场下TiO₂分子前六个激发态的激发能和跃迁波长等激发特性. 研究结果表明, TiO₂分子多个激发态满足偶极跃迁定则, 跃迁光谱对应多个峰值, 在分子水平上, 可以增大利用太阳光的比例. 在外电场作用下, 能隙随电场的增大而减小, 电子易从最高占据轨道跃迁到最低空轨道形成空穴, 各个激发态跃迁波长均有随电场增大发生红移的趋势, 最长589 nm, 因而利用外电场可以控制材料的发光光谱范围在可见光区域扩展.     

Calculations of the dynamic dipole polarizabilities for the Li~+ ion

The B-spline configuration-interaction method is applied to the investigations of dynamic dipole polarizabilities for the four lowest triplet states(2~3S,3~3S,2~3P,and 3~3P) of the Li~+ ion.The accurate energies for the triplet states of n~3S,n~3P,and n~3D,the dipole oscillator strengths for 2~3S(3~3S)→n~3P,2~3P(3~3P)→n~3S,and 2~3P(3~3P)→n~3D transitions,with the main quantum number n up to 10 are tabulated for references.The dynamic dipole polarizabilities for the four triplet states under a wide range of photon energy are also listed,which provide input data for analyzing the Stark shift of the Li~+ ion.Furthermore,the tune-out wavelengths in the range from 100 nm to 1.2 μm for the four triplet states,and the magic wavelengths in the range from 100 nm to 600 nm for the 2~3S→3~3S,2~3S→2~3P,and 2~3S→3~3P transitions are determined accurately for the experimental design of the Li~+ ion.     

微波场中里德堡锂原子的高激发跃迁

运用含时多态展开方法研究微波场中里德堡锂原子高激发态的性质,得到锂原子在微波场中的跃迁几率,实现对量子态的操纵与控制。结果表明：选择合适的振幅、频率等参数,可以实现布居数在量子态之间的完全跃迁。     

Phase shift of the population oscillation and population trapping

Using our recently developed time-dependent multilevel approach, we have calculated the phase shift of the population oscillation of the excited potassium atom in frequency-modulated fields when the modulation amplitude is suddenly changed. The numerical results are in good agreement with the measurements. A new way of realizing population trapping is suggested.     

中高能α粒子与类氦离子和Li原子碰撞中电子俘获截面的…

用两态原子轨道展开方法研究了计算了高能粒子与类氦离子和Ｌｉ碰撞中电子俘获截面。结果表明，在中高能区的结果与实验较好地符合。     

质子与He+,Li++高能碰撞过程中电子俘获截面的理论计算

用OBK近似和CDW近似计算了H⁺+He⁺和H⁺+Li⁺⁺碰撞过程中电子俘获到激发态的分截面与俘获到基态分截面的比值，结果发现用OBK近似给出的比值和用CDW方法所给出的相应比值在高能区符合得很好．由此提出了一种用于计算高能H⁺与任一类氢离子碰撞的电子俘获总截面及任一激发态分截面的方法 关键词：     

氢原子Rydberg态抗磁谱的高阶B-spline基组计算

在球坐标下采用基组展开方法计算了均匀磁场中的氢原子高Rydberg态能谱和振子强度谱.径向和角向均采用高阶B样条基组. 径向采用B样条基组能很好地描述束缚态与连续态的耦合；角向采用B样条基组有效地减少了基组维数，计算效率得到大幅度提高. 用上述方法计算了磁场中氢原子Rydberg态-40cm^-1到零场电离阈的高精度抗磁谱并与已有理论和实验结果作了比较. 该方法适用于低于离化阈的所有能区的精确谱计算并易于推广到非氢原子、交叉场中的原子以及高于离化阈的正能区光谱的计算. 关键词： 氢原子 B样条基组 能谱 振子强度谱     

激光辐照对MgB2超导体电子结构的影响

研究了光辐照对MgB2超导体电子结构的影响。对MgB2超导体进行不同时间的激光照射后,利用正电子湮没技术对光照样品进行了研究,根据正电子寿命谱参数的变化情况,对光辐照后MgB2超导体样品中缺陷及电子结构的变化进行了讨论。实验表明:MgB2超导体中的平均电子浓度对激光的照射十分敏感,并随光照时间的增加而增加。     

Coherent population transfer in Rydberg potassium atom by a single frequency-chirped laser pulse

By using the time-dependent multilevel approach, we have calculated the coherent population transfer among the quantum states of potassium atom by a single frequency-chirped laser pulse. The results show that the population can be efficiently transferred to a target state and be trapped there by using an `intuitive' or a `counter-intuitive' frequency sweep laser pulse in the case of `narrowband' frequency-chirped laser pulse. It is also found that a pair of sequential `broadband' frequency-chirped laser pulses can efficiently transfer population from one ground state of the \La atom to the other one.