里德堡钾原子的布居数在受激拉曼绝热通道中的相干迁移

本文用含时多态展开方法研究了在两束部分重叠的脉冲场驱动下布居数在钾原子量子态中的相干迁移。结果表明，布居数能否实现完全迁移取决于两个脉冲的持续时间和重叠程度，当脉冲的持续时间和重叠合适时，将发生布居数的完全迁移，并形成布居数囚禁。     

HX+2(X=Cl,Br)离子的密度函数理论(DFT)研究

选取密度泛函方法,采取6-311++G(2df,2pd)基组对单态HCl+2和HBr+2离子进行了理论计算.考虑到HF+2离子中D∞h结构可独立存在的事实,文中首次对HCl+2和HBr+2离子的包含D∞h在内的四种可能几何构型进行了优化计算;求得了Cl2与Br2的质子亲和能及Cl-ClH+与Br-BrH+的键分离能,丰富和完善了对HCl+2的理论计算,并对HBr+2离子存在的可能性进行了计算研究,结果预言HBr+2单态中Cs结构为其平衡结构.最后给出了HCl+2和HBr+2的热化学数据、力常数等数值,并给出了基态HBr+2离子的离解通道,从而给出其完全离解时的离解能,为该离子的分析势能函数的推导准备了必需的理论数据.     

外电场作用下SiO电子结构特性研究

在得到SiO分子基态稳定构型的基础上，选用B3P86/6-311++g(d，p)方法优化得到了不同外电场(-0.03—0.03a.u.)下SiO分子基态的稳定电子结构，研究了外电场对SiO分子基态键长、能量、电荷分布、能级分布，能隙及红外光谱的影响规律.结果表明，分子结构与电场呈现强烈的依赖关系，且对电场的方向依赖呈现出不对称性.同时在正向外电场逐渐增大的过程中，SiO分子能隙始终处于减小趋势，占据轨道的电子易于激发至空轨道，因而为研究材料的电致发光机理奠定了一定的理论基础.     

Properties of a Si2N molecule under an external electric field

In the present work,we adopt the ccsd/6-31g（d） method to optimize the ground state structure and calculate the vibrational frequency of the Si2N molecule.The calculated frequencies accord satisfactorily with the experimental values,which helps confirm the ground state structure of the molecule.In order to find how the external electric field affects the Si2N molecule,we use the density functional method B3P86/6-31g（d） to optimize the ground state structure and the time-dependent density functional theory TDDFT/6-31g（d） to study the absorption spectra,the excitation energies,the oscillator strengths,and the dipole moments of the Si2N molecule under different external electric fields.It is found that the absorption spectra,the excitation energies,the oscillator strengths,and the dipole moments of the Si2N molecule are affected by the external electric field.One of the valuable results is that the absorption spectra of the yellow and the blue-violet light of the Si2N molecule each have a red shift under the electric field.The luminescence mechanism in the visible light region of the Si2N molecule is also investigated and compared with the experimental data.     

SiN分子外电场情况下的发光特性

为全面分析外电场对分子发光特性的影响, 本文采用密度泛函B3P86方法6-31g(d)基组, 对SiN分子进行了基态结构的优化, 进而使用含时密度泛函方法(time dependent density functional theory, TDDFT), 计算了不同方向及大小的外电场情况下SiN分子的吸收谱、激发能、振子强度、跃迁偶极矩. 通过比较发现外电场对该分子的激发能、吸收谱、跃迁振子强度及跃迁偶极矩影响都比较明显, 说明了电场对SiN分子的激发特性影响比较复杂, 特别是在加场前后分子均有在可见光区波段的吸收谱, 这对研究分子的发光很有意义.同时对该分子所发可见光谱的产生机理进行了分析, 并与已有实验结果进行比较.     

Population coherent control of Rydberg sodium atom in microwave field

The B-spline expansion technique and the time-dependent multilevel approach (TDMA) are used to study the interaction between microwave field and sodium atoms. The Rydberg sodium atom energy levels of p states in zero field are calculated, and the results are in good agreement with the other theoretical ones. The time evolutions during the population transfers of the five states from n=75 to n=79 in different microwave fields are obtained. The results show that the coherent control of the population transfer from the lower states to the higher ones can be accomplished by optimizing the microwave pulse parameters.     

Numerical exploration of coherent excitation in three-level ladder systems

The technique of stimulated Raman adiabatic passage (STIRAP) is used to transfer potassium atoms from the 22p state to the 21p Rydberg state through the intermediate state 22s. The results show that complete population transfer is related to pulse duration and overlap, and occurs when the pulse duration and overlap have adequate values. At the same time, population trapping is also formed. Complete population transfer can also occurs when the two-photon resonance condition ({\it\Delta}_s= {\it\Delta}_p) is met.     

Population transfer via adiabatic passage in the Rydberg potassium atom

Using the time-dependent multilevel approach, we have calculated the coherent population transfer between the quantum states of potassium atom by a single frequency-chirped laser pulse. The result shows that a pair of sequential `broadband' frequency-chirped laser pulses can efficiently transfer population from the initial state of the ladder system to the target state. It is also found that the population can be efficiently transferred to a target state and trapped there by using an `intuitive' or a `counterintuitive' frequency sweep laser pulse in the case of `narrowband' frequency-chirped laser pulse. Our research shows that the complete population transfer is related to the pulse duration, chirp rate, and amplitude of the laser pulse.     

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.     

微波调制的里德堡原子集体量子跳跃

对于一个三能级原子体系,原子的两个基态能级通过微波耦合起来,其中一个基态能级可被激发到里德堡态,从而可观察量子跳跃现象.本文采用量子轨线方法研究了微波调制的里德堡原子集体量子跳跃.研究结果表明,微波耦合基态能级可以提高光子关联,增强光子聚束效应,即使较少的原子中也可以观察到系统在高里德堡占据数态和低里德堡占据数态之间的切换.这一结果为将来进一步研究里德堡自旋晶格中的多体动力学提供了新思路.