Unusual Pathways of Triplet State Dynamic Relaxation in Meso-Aryl-Substituted Porphyrins and Their Chemical Dimers at 295 K

It was found that mono- and di-meso-phenyl substitution in octaethylporphyrins (OEP)and their chemical dimers with the phenyl ring as a spacer manifests itself in the dramatical shortening of T₁ state lifetimes at 295 K (from 1.5 ms down to 2–5 s in degassed toluene solutions). On the other hand, this substitution does not influence spectral-kinetic parameters of S₀ and S₁ states. The enhancement of the T₁ state non-radiative deactivation is explained by torsional librations of the phenyl ring around a single C-C bond in sterically encumbered OEP molecules leading to non-planar dynamic distorted conformations in the excited T₁ states. For these compounds with electron-accepting NO₂-groups in the meso-phenyl ring the strong non-radiative deactivation of S₁ and T₁ states (by 2–3 orders of magnitude) is observed upon the displacement of NO₂-group from para-to ortho-position of the phenyl ring. The S₁ state quenching is caused by the direct intramolecular electron transfer to low-lying CT state of the radical ion pair (the normal region, non-adiabatic case presumably, V = 130–190 cm^–1 in dimethylformamide). The additional deactivation of the T₁ state is connected with thermally activated transitions to upper-lying CT states as well as the strengthening of intersystem crossing probabilities.     

Gibbs光学双稳系统的状态反馈控制

基于稳定性理论,提出了一种状态反馈控制混沌的方法。介绍了该方法的控制原理以及各个预期的周期轨道反馈系数的选取原则。以Gibbs光学双稳系统为例,验证了该方法的有效性。数值结果表明,通过调节反馈系数,可以将系统控制在所需的目标轨道上。     

SAC/SAC-CI方法研究LiH基态(X1∑+)以及A1∑+、B1∏激发态结构与性质

利用SAC(Symmetry-Adapted Cluster)/SAC-CI(Configuration Interaction)理论中的SAC-CI-NV(Non-variational)and SAC-CI-V(Variational)方法,以及6-311 g**基组对LiH分子的基态(X1∑ )和A1∑ 、B1∏激发态的平衡结构以及性质进行了研究计算.两种方法对LiH分子的三个态进行处理,并将优化结果与现有实验值进行了比较,结果显示,理论计算值都与实验值符合较好.同时利用SAC/SAC-CI方法中的AllProperties关键字对我们所关心的LiH分子的基态(X1∑ )和A1∑ 、B1∏激发态进行了计算,并给出各个态在其平衡点位置处的偶极矩、振子强度和抗磁化率等一些性质参数,对以后的实验作理论参考.     

利用绝热过程制备GHZ态

提出一种利用绝热过程制备多原子GHZ态的方案.本方案可有效地抑制原子的自发辐射噪声.利用相似的方法可制备腔场GHZ态.制备成功的几率约为1.0.     

激光金属汽化汽离混合区状态参量的稳定性及其影响因素分析

在汽离混合区激光强度时空修正的基础上,近似求解了流体力学模型下的状态参数,找出了稳定状态参数的共同自洽参量,分析了自洽参量的取值方法,研究了相关参数对自洽参量的影响机制,结果发现:(1)汽离混合区内,状态参量的稳定性可用自洽参量的稳定性来表征;(2)当入射激光强度小于108W.cm-2时,自洽参量随入射激光强度变化相对较快,稳定性差;当激光强度大于108W.cm-2时,自洽参量随入射激光强度变化相对较慢,稳定性高;(3)汽离混合区各处的约化自洽参量随辐照激光的波长成变周期增加的变化,波长越长,约化自洽参量越大;(4)要使自洽参量稳定,纹波较小,宜采取短波激光辐照;(5)当蒸汽压强小于2.7×106Pa时,自洽参量随蒸汽压强成指数递减规律变化;当蒸汽压大于2.7×106Pa时,自洽参量与蒸汽压强之间没有对应关系.     

Charge exchange collisions of H<Superscript>+</Superscript>/D<Superscript>+</Superscript> ions with alkaline Earth atoms (Ca,Mg)

The Classical Trajectory Monte Carlo (CTMC) Method has been used to calculate the differential, partial and total single electron capture cross sections for the collision of H⁺/D⁺ with Ca and Mg atoms in the energy range of 1–100 keV. The differential cross sections at angles near the diffraction limit (<0.1^○) in both systems show a forward peak followed by an asymptotic fall at higher angles. Total and partial capture cross sections are found to be in good agreement with the experimental observations. Oscillations in the partial capture cross sections have been explained due to the swapping of the field electron. Isotope effect in the electron transfer is reported to be negligible.     

杂质对多电子方形量子点系统基态能的影响

根据密度泛函理论,用自洽迭代的方法求解二维方形量子点中有杂质时电子(N=1~12)的薛定谔方程,对绝对零度情况下处于基态电子的总能量进行了数值计算,并讨论了杂质对量子点中电子基态能量的影响,得出了方形量子点中多电子系统基态的一些性质.     

蛋白质空间结构的实验技术和理论方法

文章主要介绍几种蛋白质空间结构的实验测定方法，在现代生物学研究中，最常用的方法包括X射线晶体学、二维核磁共振（2D-NMR）和低温冷冻电镜，近几年发展起来的单分子技术在生物大分子动态结构的研究中应用越来越多，这些方法都有它们特定的时间和空间分辨率，所测定的结构及其动力学受环境热运动涨落的影响也非常不同，文章对这些问题作了较详细的分析，在蛋白质结构的理论方法方面，介绍了一个新的折叠理论及其与现有折叠模型的关系．讨论了模拟计算在研究蛋白质构象变化和动力学方面的应用，同时强调了分子动力学和蒙特卡罗方法．指出粗粒化模型是研究的热点之一，对生物学中经常遇到的多长度多时问尺度问题提供了一个可行的解决方案。     

Ultrasonic characterization of heavy metal TeO2–WO3–PbO glasses below room temperature

The longitudinal ultrasonic attenuation measurements have been made using pulse echo method at fundamental frequencies of 2, 4, 6 and 8 MHz in 20WO₃–(80−x) TeO₂–xPbO ternary tellurite glasses (x=10, 12.5, 15, 17.5 and 20 mol%) in the temperature range 160–280 K. The results showed the presence of a broad peak which shifts to higher temperature with increasing frequency. The ultrasonic attenuation peaks suggest that the experimental behavior is controlled by thermally activated structural relaxations. The internal friction, acoustic activation energy, deformation potential, relaxation strength, number of loss centers and density of state have been calculated both as a function of temperature and PbO content. The acoustic activation energy was found to decrease from 0.156 to 0.135 eV with the increase of PbO content. The results showed that both the number of loss centers and their activation energy decrease with the atomic ring size. An increase in the density of state is observed with addition of PbO content at the same frequency in the whole range of temperature which is associated with structural units formed when PbO is added.