外电场作用下CF_3I分子结构特性及性质

CF_3I由于其良好的绝缘性能和较低的液化温度而作为SF_6替代性气体被广泛研究.本文采用量子化学从头计算法在3-21g基组下优化了CF_3I基态分子结构,得到了基态CF_3I分子的键长、分子前线轨道、Mulliken电荷布居数、红外光谱等.并且在此基础上采用杂化CIS/3-21g方法计算了分子的激发态,得到了分子的激发能、波长和振子强度.结果显示基态CF_3I分子在外电场作用下分子结构发生形变,分子能隙减小,分子活性变强;分子前9个激发态变化明显,随着外电场强度增加,第1、2、9激发能先增大后减小,第3、4、5、6、7与8激发能逐渐减小;第1、2、9激发波长先减小后增大,3、4、5、6、7与8激发波长逐渐增大;在0～0.009 a.u.外电场作用下,第1、2、4、5、6激发态振子强度为零,属于禁阻跃迁,第3、9激发态振子强度随着电场强度的增加而减小,第7、8激发态振子强度随着外电场强度的增加而增加.     

The hydrogen atom confined in both Debye screening potential and impenetrable spherical box

The ground state energy, some low-lying excited state energies and oscillator strengths for a hydrogen atom confined in both a Debye screening potential and finite impenetrable spherical box have been calculated. These have been calculated using a linear variational method based on B-spline basis functions. The results have been compared with those of other authors. The evaluated energies and oscillator strengths with respect to different plasma screening parameters with a certain confinement radii are discussed.     

Oscillator strengths for 22S--n2P transitions of the lithium isoelectronic sequence from Z = 11 to 20

The dipole-length, dipole-velocity and dipole-acceleration absorption oscillator strengths for the 1s22s-1s2np (3≤n≤9) transitions of lithium-like systems from Z=11 to 20 are calculated by using the energies and the multiconfiguration interaction wave functions obtained from a full core plus correlation method, in which relativistic and mass-polarization effects on the energy, as the first-order perturbation corrections, are included. The results of three forms are in good agreement with each other, and closely agree with the experimental data available in the literature. Based on the quantum defects obtained with quantum defect theory (QDT), the discrete oscillator strengths for the transitions from the ground state to highly excited states 1s2np (n≥10) and oscillator strength densities corresponding to the bound-free transitions are obtained for these ions.     

Decay of 1+ states as a new probe of the structure of 0+ shape isomers

The nuclides 98Mo and 100Mo have been studied in photon-scattering experiments by using bremsstrahlung produced from electron beams with kinetic energies from 3.2 to 3.8 MeV. Six electromagnetic dipole transitions in 98Mo and 19 in 100Mo were observed for the first time in the energy range from 2 to 4 MeV. A specific feature in the two nuclides is the de-excitation of one state with spin J = 1 to the 0+ ground state as well as to the first excited 0+ state, which cannot be explained in standard models. We present a model that allows us to deduce the mixing coefficients for the two 0+ shape-isomeric states from the experimental ratio of the transition strengths from the J = 1 state to the 0+ ground state and to the 0+ excited state.     

Vacuum Rabi oscillations in a macroscopic superconducting qubit oscillator system

We have observed the coherent exchange of a single energy quantum between a flux qubit and a superconducting LC circuit acting as a quantum harmonic oscillator. The exchange of an energy quantum is known as the vacuum Rabi oscillation: the qubit is oscillating between the excited state and the ground state and the oscillator between the vacuum state and the first excited state. We also show that we can detect the state of the oscillator with the qubit and thereby obtained evidence of level quantization of the LC circuit. Our results support the idea of using oscillators as couplers of solid-state qubits.     

Hydrostatic pressure and temperature effects of an exciton-donor complex in quantum dots

Using the matrix diagonalization method and the compact density-matrix approach, we studied the combined effects of hydrostatic pressure and temperature on the electronic and optical properties of an exciton-donor complex in a disc-shaped quantum dot. We have calculated the binding energy and the oscillator strength of the intersubband transition from the ground state into the first excited state as a function of the dot radius. Based on the computed energies and wave functions, the linear, third-order nonlinear and total optical absorption coefficients as well as the refractive index have been examined. We find that the ground state binding energy and the oscillator strength are strongly affected by the quantum dot radius, hydrostatic pressure and temperature. The results also show that the linear, third-order nonlinear and total absorption coefficients and refractive index changes strongly depend on temperature and hydrostatic pressure.     

纤锌矿GaN/AlxGa1-xN量子阱中极化子能量

采用LLP变分方法研究了纤锌矿GaN/Al_xGa_1-xN量子阱材料中极化子的能级,给出极化子基态能量、第一激发态能量和第一激发态到基态的跃迁能量与量子阱宽度和量子阱深度变化的函数关系。研究结果表明,极化子基态能量、第一激发态能量和跃迁能量随着阱宽L的增大而开始急剧减小,然后缓慢下降,最后接近于体材料GaN中的相应值。基态能量和第一激发态到基态的跃迁能量随着量子阱深度的增加而逐渐增加,窄阱时这一趋势更明显。纤锌矿氮化物量子阱中电子-声子相互作用对能量的贡献比较大,这一值(约40meV)远远大于闪锌矿(GaAs/Al_xGa_1-xAs)量子阱中相应的值(约3meV)。因此讨论GaN/Al_xGa_1-xN量子阱中电子态问题时应考虑电子-声子相互作用。     

外电场下TCNQ的激发与光谱性质研究

采用密度泛函B3PLY方法优化了不同外电场下TCNQ分子的基态稳定构型、电偶极矩和分子的总能量，并且分析了TCNQ分子的HOMO-2到LUMO+2轨道的能量变化。然后利用杂化CIS-DFT方法在同样的基组下计算了外电场下TCNQ分子的前9个激发态的激发能、波长和振子强度，结果表明在没有外电场的情况下，TCNQ分子只有一个激发态能够激发，从基态跃迁到第1激发态。在有外电场的作用下，总能量随外电场的增加而逐渐减少，偶极矩随外电场的增加而不断增加。其前线轨道的能量也随外电场的增加不断减少，轨道分布也受外电场很大的影响。另外，外电场对TCNQ分子的激发波长也产生了一定影响。     

外电场下TCNQ的激发与光谱性质研究

采用密度泛函B3PLY方法优化了不同外电场下TCNQ分子的基态稳定构型、电偶极矩和分子的总能量,并且分析了TCNQ分子的HOMO-2到LUMO+2轨道的能量变化。然后利用杂化CIS-DFT方法在同样的基组下计算了外电场下TCNQ分子的前9个激发态的激发能、波长和振子强度,结果表明在没有外电场的情况下,TCNQ分子只有一个激发态能够激发,从基态跃迁到第1激发态。在有外电场的作用下,总能量随外电场的增加而逐渐减少,偶极矩随外电场的增加而不断增加。其前线轨道的能量也随外电场的增加不断减少,轨道分布也受外电场很大的影响。另外,外电场对TCNQ分子的激发波长也产生了一定影响。     

Impurity absorption in ZnSe/InP/ZnS core/shell/shell spherical quantum dots

Impurity states in ZnSe/InP/ZnS core/shell/shell spherical quantum dot where electrons are localized in the InP shell are considered using variational method. It is assumed that the hydrogenlike impurity is located in the center of quantum dot core (ZnSe). The impurity ground state wave function and energy, as well as electron binding energy are obtained. Interband direct transitions from the ground valence state into the ground donor state are considered. Dependences of absorption edge on the inner and outer radii of the quantum layer are derived.     

Electronic states and transition probabilities of the Au center in KCl

The emission spectra and lifetimes of the Au^— center in KCl crystals were measured. The Au^— concentration was measured by counting the activity of a radioactive tagged sample to determine the oscillator strength of the electronic transitions. The lifetime of the A'emission is calculated from the oscillator strength and is close to the experimental value of 103 ns at 4 K. The lifetimes and intensities of the Au^— emission bands C', B', A' and were measured between 4 and 500 K. The A'emission consists of a fast and slow decaying component. Time-resolved emission spectroscopy improved the measurements of the emission. From the temperature dependence of the lifetimes and intensities it is found that the radiating states of the A' and emission ³T_1u and ³A_1u are coupled by radiationless transitions. These transitions and the radiationless transitions from the excited state of the B' emission must be described as transitions between weakly coupled states similar to the radiationless transitions in rare earth ions. The excited state of an absorption band at 236 nm is responsible for the C' emission. Both the C' emission and the 236 nm absorption are phonon-induced transitions. The most probable explanation for the C' excited state is that the C' as well as the B' excited states come from the atomic state ³P₂ which is split into ³T_2u and ³E_u by the crystal field. The splitting energy is 0.9 eV and implies that one should look for the same effect in other s² centers.     

外电场下BN分子的结构及性质

采用QCISD方法研究了BN基态分子在不同场强条件下的稳定构型及激发态性质。分析了外电场对BN分子键长、总能量、能级、谐振频率和红外谱强度以及对BN分子前10个激发态的激发能、振子强度等的影响。结果表明随着正向电场的逐渐增大, BN分子键长先减小后增大;分子总能量则先增大后减小;分子电偶极矩μ增大;费米能级和能隙均减小。谐振频率及红外谱强度均随正向电场的增大而增大。由基态到第1激发态的波长减小,激发能增大,而基态至第2－10激发态的波长增大而激发能减小。     

外电场下BN分子的结构及性质

采用QCISD方法研究了BN基态分子在不同场强条件下的稳定构型及激发态性质。分析了外电场对BN分子键长、总能量、能级、谐振频率和红外谱强度以及对BN分子前10个激发态的激发能、振子强度等的影响。结果表明随着正向电场的逐渐增大, BN分子键长先减小后增大;分子总能量则先增大后减小;分子电偶极矩 增大;费米能级和能隙均减小。谐振频率及红外谱强度均随正向电场的增大而增大。由基态到第1激发态的波长减小,激发能增大,而基态至第2-10激发态的波长增大而激发能减小。     

InAs量子环中类氢杂质能级

在有效质量近似下,利用微扰法研究了InAs量子环内类氢杂质基态及低激发态的能级分布。受限势采用抛物形势,在二维平面极坐标下,用薛定谔方程的精确解析解进行计算。数值计算结果显示,电子能级敏感地依赖于量子环半径,能级存在极小值,这是由于限制势采用抛物势的结果。如果减小环的半径,可以增加能级间距。第一激发态类氢杂质能级的简并没有消除,n≥2时简并的能级发生分裂并且间距随半径的增大而增大。电子能级间距还敏感地依赖于角频率并随角频率的增大而增大。第一激发态的简并没有消除,第二激发态的简并被部分地消除。在计算InAs量子环中类氢杂质的基态和低激发态的能级时,角频率改变的影响也是很深刻的。文章结果对研究量子环的光跃迁及光谱结构有重要指导意义。     

TDDFT Calculations of Electronic Spectra of Benzoxazoles Undergoing Excited State Proton Transfer

Energies and oscillator strengths of vertical transitions for various rotameric and tautomeric species of 2-(2′-hydroxyphenyl)benzoxazole (HBO), 2,5-bis(2-benzoxazolyl)phenol (DBP) and 2,5-bis(2-benzoxazolyl)hydroquinone (BBHQ) have been calculated in the ground and first excited states with the use of TDDFT methods. The TDDFT results demonstrate good correspondence to the frequencies of absorption and fluorescence bands of the benzoxazoles reported for measurements in supersonic jets and solution, but fail to predict relative energies of the enol and keto tautomers of DBP and BBHQ in the excited state. Low intensity of the fluorescence bands attributed to the conformations of HBO and DBP that do not undergo excited state proton transfer is shown to be caused by low concentrations of the conformations in the ground state. For the three compounds large-amplitude twisting of the keto tautomer is found to be one of radiationless processes resulting in decrease of the fluorescence with a large Stokes shift.     

Near-Infrared Spectroscopy of Organic Substances

Abstract

The near-infrared spectral region is generally defined as the wavelength range from 700 nm to about 2500 nm, although there is considerable variation in wavelength ranges of the different instrument types. The absorption bands in this region are due to overtones and combinations of the fundamental mid-IR molecular vibration bands. The energy transitions are between the ground state and the second or third excited vibrational states. Because higher energy transitions are successively less likely to occur, each overtone is successively weaker in intensity. Since the energy required to reach a second o r third level excited.     

超长波GaAs/AlGaAs量子阱红外探测器光电流谱特性研究

研究了响应波长在15μm附近的超长波GaAs/AlGaAs量子阱红外探测器在不同外加偏压下的光电流谱特性.光电流谱上的两个主要由于阱宽随机涨落而呈现为高斯线形的响应峰被分别指认为量子阱基态E0到第一激发态E1和第三激发态E3的跃迁.跃迁峰随着器件上外加偏压的增大而出现线性红移现象，认为这种变化起源于激发态与基态对量子阱结构中势变化敏感性的不同，采用传输矩阵方法并考虑到电子交互作用修正进行的理论计算在定量上解释了实验结果. 关键词： 量子阱红外探测器 超长波 光电流 传输矩阵     

Impurity photoconductivity in strained <Emphasis Type="Italic">p</Emphasis>-InGaAs/GaAsP heterostructures

The impurity-photoconductivity spectrum is observed for strained quantum wells of the p-InGaAs/GaAs solid solution at T= 4.2 K. In addition to the broad photoconductivity band attributed to the transitions from the acceptor ground state to the continuum of the first size-quantization subband, the spectrum exhibits a peak due to the transitions from the ground state to the excited localized acceptor state, a band corresponding to the transitions to the resonance states associated with the second heavy-hole size-quantization subband, and a narrow photoconductivity peak (Fano resonance) in the spectral range corresponding to the optical-phonon energy.     

Mn22+离子1s22s-1s2np的偶极跃迁能和振子强度

用全实加关联方法计算了类锂Mn22 离子1s22s-1s2np(2≤n≤9)的偶极跃迁能和振子强度.1s2np(2≤n≤9)态的精细结构通过计算自旋-轨道与自旋-其他轨道相互作用算符的期待值确定.依据单通道量子亏损理论,确定了Rydberg系列1s2np的量子数亏损.从而可以用这些作为能量的缓变函数的量子亏损,实现对任意高激发态(n≥10)的能量的可靠预言.将这些分立态振子强度与单通道量子亏损理论相结合,得到在电离阈附近束缚态-束缚态跃迁振子强度以及束缚态-连续态跃迁的振子强度密度,从而将Mn22 离子的这一重要光谱特性的理论预言外推到整个能域.     

Convergent perturbation expansion for the anharmonic oscillator

We study the ground state as well as the first three excited states of the anharmonic oscillator with anharmonicity λx⁴ for a range of λ = (0, 10) with the first-order logarithmic perturbation iteration method (FOLPIM). This leads to convergent results. The initial choice of the wave function seems only to affect the rate of convergence in the case of the ground state but may critically affect the convergence for the excited states. For large values of λ, convergence is best obtained by choosing the asymptotic solution as the initial “unperturbed” wave function.