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.     

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.     

A theoretical study of the stereodynamics on the abstraction reactions H/D ＋ HS/DS

The quasi-classical trajectory(QCT) method is employed to calculate the stereodynamics of the abstraction reactions H/D+HS/DS based on an accurate potential energy surface [L S J,Zhang P Y,Han K L and He G Z 2012 J.Chem.Phys.136 094308].The reaction cross sections of the title reaction are computed,and the vector correlations for different collision energies and different initial vibrational states are presented.The influences of the collision energy and reagent vibration on the product polarization are studied,and the product polarizations of the title reactions are found to be distinctly different,which arises from the different mass factors,collision energies,and reagent vibrational states.     

SAC-CI方法研究甲基乙烯基硅酮分子激发态11A″,11A′,21A″结构与性质

采用对称性匹配簇/组态相互作用(symmetry adapted cluster-configuration interaction,SAC-CI)方法,在6-311++g**基组水平上优化了甲基乙烯基硅酮分子的前三个单激发态11A″,11A′,21A″的平衡几何结构,比较三个激发态的电荷分布,最高占据轨道,最低空轨道,能隙等结构特性.研究发现,11A′态能隙差最小,电子容易发生跃迁.计算了三个单重激发态相应的振动光谱,得出其振动模式.从甲基乙烯基硅酮分子激发态结构特性,电荷分布,极强位置振动模式等方面分析了其断键机制.     

频率啁啾脉冲下里德堡锂原子量子态布局跃迁

采用含时多态展开方法（TDMA）,结合B样条技术,计算了频率啁啾脉冲激光场中里德堡锂原子五个量子态之间的跃迁情况,并分析了激光场的四个主要参数对跃迁的影响。结果表明当取合适的激光参数时,可以实现布居数在量子态间的有效跃迁,从而一定程度上可以实现量子态的人工控制.     

BeC，BeC2分子的结构与势能函数

应用密度泛函B3P86/aug-cc-pvtz方法对BeC(X )进行了理论计算,得到BeC分子基态的平衡核间距为0.1666 nm,离解能为2.3185eV,与其它理论结果符合得非常好,并进一步计算了谐振频率为917.9114 cm-1,得到该分子的Murrell-Sorbie势能函数。用QCISD/6-311++G（3df,3pd）方法优化出BeC2(X1A1)分子的稳定构型为C2V,其平衡核间距 =0.1615 nm、 ,并计算了离解能、力常数及谐振频率。在推导BeC2的离解极限基础上,应用多体展式理论方法,推导出基态BeC2分子的解析势能函数,该势能面准确呈现出BeC2`(X1A1)分子基态的结构特征和能量变化。     

过渡金属TM(V,Cr,Mn)掺杂ZnS的电子结构和磁性

采用基于密度泛函理论(DFT)的第一性原理赝势平面波方法,对过渡金属V、Cr、Mn掺杂ZnS的超晶胞体系进行了几何结构优化,计算了晶格常数、电子结构与磁学性质.研究结果表明:掺入V,Cr后,ZnS表现出明显的半金属性,而掺入Mn后,半金属性不明显;掺入过渡金属TM(V,Cr,Mn)后系统产生的磁矩主要有杂质的3d态电子贡献,且磁矩的大小与过渡金属的电子排布有关.