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.     

外电场作用下二氧化硅分子的光激发特性研究

采用密度泛函B3P86和组态相互作用方法在6-311G**基组水平上计算了二氧化硅分子从基态到前5个激发态的跃迁波长、振子强度、自发辐射系数A_n0和吸收系数B_0n（n=1—5）.研究了外电场对二氧化硅分子激发态的影响规律. 结果表明,随外电场强度增大,最高占据轨道与最低空轨道能隙变小,占据轨道的电子易于激发至空轨道. 因而在外场作用下分子易于激发. 关键词： 2')" href="#">SiO₂ 激发态 外电场     

环状2-重氮基-4,6-二硝基苯酚振动光谱、爆轰特性和热解机理的理论研究

利用B3LYP方法/6-311+G**方法对环状2-重氮基-4,6-二硝基苯酚进行几何优化,频率分析无虚频. 计算结果表明该化合物存在分子内氢键,并存在4个主要的特征光谱区. 设计等键反应计算其生成焓,并对目标化合物的热稳定性和热解机理进行分析;运用Kamlet-Jacobs方程预测其爆速和爆压;结果表明环状2-重氮基-4,6-二硝基苯酚有较高的密度、爆速、爆压和较好的热稳定性.     

外电场作用下Si_2O分子的激发特性

主要对2种Si2O分子异构体的激发特性进行研究,由计算结果可知,外电场对Si2O分子的激发能,振子强度,跃迁偶极矩及吸收光谱有着显著的影响.无外电场时三角型Si2O(C2v,1A1)分子在可见光区无吸收谱,外电场作用下其在可见光区(407.18—526.93nm)有比较弱的吸收谱.直线型Si-Si-O(C∞v,3Σ-)分子在有无外电场作用时在蓝光和紫光区均有一定的吸收谱,其中比较难得的是在蓝色光区(478.88—488.59nm)呈现较强的吸收谱.     

外电场作用下TiO光激发特性研究

利用密度泛函BLYP方法优化得到了TiO分子的稳定构型,并计算了TiO分子基态在外场作用下前线轨道变化情况,然后利用杂化组态相互作用CIS-DFT方法,比较了TiO分子在外电场下的激发特性.结果表明,在一定的电场范围内,随着电场的增大,α轨道的最高占据轨道与最低空轨道能隙逐渐变小,β轨道能隙逐渐变大,同时可跃迁的低激发态跃迁波长随电场的增大而变长,高激发态波长变化相对复杂,且基态跃迁至激发态的耦合强度随外电场的增大而加强.     

Theoretical Study of the C-Cl Bond Dissociation Enthalpy and Electronic Structure of Substituted Chlorobenzene Compounds

利用密度泛函(DFT)三种交换/相关函数(B3LYP, B3PW91,B3P86)结合6-31G**和6-311G**基组,计算了13个取代氯苯化合物的键离解能. 结果表明B3P86/6-311G**方法是计算取代氯苯化合物键离解能的可信方法,研究发现C-Cl键的键离解能与所使用的基组和计算方法密切相关,取代基对C-Cl键的键离解能的影响不明显. 研究了目标化合物的前线轨道能级差,并对取代氯苯化合物的热稳定性做了评估.     

Quantum key distribution series network protocol with M-classical Bobs

Secure key distribution among classical parties is impossible both between two parties and in a network. In this paper, we present a quantum key distribution (QKD) protocol to distribute secure key bits among one quantum party and numerous classical parties who have no quantum capacity. We prove that our protocol is completely robust, i.e., any eavesdropping attack should be detected with nonzero probability. Our calculations show that our protocol may be secure against Eve’s symmetrically individual attack.     

First-principles study of the optical properties of defect electronic structure and chalcopyrite CdGa2Te4

<正>The electronic and optical properties of the defect chalcopyrite CdGa₂Te₄ compound are studied based on the first-principles calculations.The band structure and density of states are calculated to discuss the electronic properties and orbital hybridized properties of the compound.The optical properties,including complex dielectric function,absorption coefficient,refractive index,reflectivity,and loss function,and the origin of spectral peaks are analysed based on the electronic structures.The presented results exhibit isotropic behaviours in a low and a high energy range and an anisotropic behaviour in an intermediate energy range.     

Si3O cluster: excited properties under external electric field and oxygen-deficient defect models

This paper investigates the excited states of Si₃O molecule by using the single-excitation configuration interaction and density functional theory. It finds that the visible light absorption spectrum of Si₃O molecule comprises the yellow and the purple light without external electric field, however all the visible light is included except the green light under the action of external electric field. Oxygen-deficient defects, which also can be found in Si₃O molecule, have been used to explain the luminescence from silicon-based materials but the microstructures of the materials are still uncertain. Our results accord with the experimental values perfectly, this fact suggests that the structure of Si₃O molecule is expected to be one of the main basic structures of the materials, so the oxygen-deficient defect structural model for Si₃O molecule also has been provided to research the structures of materials.     

双色场中钾原子的量子干涉现象

采用多态展开方法,对里德堡钾原子与双色场相互作用时诱发的量子干涉效应进行了研究计算,讨论和分析了布居数跃迁过程中的干涉相长及相消的原因.