类He的Y离子双电子复合计算

采用准相对论的多组态Hartree-Fock(HFR)方法计算了类Li的Y离子(Z=39)的能级和振子强度,并且通过采用扭曲波方法计算自由电子的波函数,我们得到了由类He的基态到类Li的双激发态的自电离几率和双电子复合系数。在计算中,相对论质量—速度和Darwin修正都包含在哈密顿中。为了便于等离子体细致能级占据数密度的动力学计算,我们用一个解析表达式来表示作为自由电子温度函数的双电子复合速率系数,这个表达式精确地描写了从类He的基态到类Li的单激发态的双电子复合。     

甘氨酸和丙氨酸二肽、三肽中N-H…O=C分子内氢键键能的理论研究

提出一种计算多肽中N-H…O=C分子内氢键键能的新方法.并将新方法应用于计算甘氨酸和丙氨酸二肽、三肽中N-H…O=C分子内氢键键能.利用密度泛函理论B3LYP/6-31G(d)方法优化几何构型和计算频率.对全部结构计算MP2/6-311 G(3df,2p)水平上的单点能量.结果表明:在甘氨酸二肽中氢键键能为-6.38 kcal/mol,在丙氨酸二肽中氢键键能为-7.09-、6.25 kcal/mol;在甘氨酸三肽中氢键键能为-5.62 kcal/mol,在丙氨酸三肽中氢键键能为-5.37,-5.74 kcal/mol.     

薁，苯并环丁二烯和戊搭烯的拓扑共振能

为了阐明芳香性及磁性原因，用Ａｉｈａｒａ提出的ＴＲＥ概念计算了　，苯并环丁二烯和戊搭烯等烃的共振能，环共振能和环电流．计算结果表明　因有正共振能具有芳香性并产生反磁性环电流，而苯并环丁二烯和戊塔烯因有负共振能具有反芳香性并产生顺磁性环电流．     

Enhancement of activated decay of metastable states by resonant pumping

We consider the effect of a high-frequency pumping cost on the escape rate of a classical underdamped Brownian particle out of a deep potential well. The energy dependence of the oscillation frequency(E) is assumed to be weak on the scale of thermal energy,_E(0)T(0)T/V₀ (0)[_E(0) is the derivative of(E) atE= 0,V ₀ is the barrier height,V ₀ T]. The quadratic-in- contribution to the decay rate is calculated in two different regimes: (1) for the case of resonance of the pumping frequency with the nth harmonic of the internal motion at an energye, when = n(e); (2) for a rollout region of the basic resonance near the bottom of the potential well, when ¦-(0)¦ and is the damping coefficient. In the latter case the absorption spectrum and the enhancement of the decay rate are calculated as functions of two reduced parameters, the anharmonicity of the potential,v _E (0)T/, and the resonance mismatch, [ —(0)]/. It is shown that the effect of the pumping increases with diminishing ¦v¦ and at small v is proportional tov ^–1. In this regime, the dependence on is stepwise: the pumping contribution is large for v > 0 and small for v < 0. In the frame of our theory, the decay rate is invariant against the simultaneous alternation of the signs of andv. The spectrum of the energy absorption has the standard Lorentzian shape in the absence of anharmonicity,v=0, and with increasing of ¦v¦ shifts and widens retaining its bell-shape form.     

1.3μm场助TE光阴极In1-xGaxAsyP1-y/InP的能带计算及外延层的设计

本文首先简述了1.3μm场助TE光阴极InP(衬底)/In_1-xGa_xAs_yP_1-y(光吸收层)/InP(发射层)/Ag/CsO的工作原理,并对其能带结构进行了计算,得到了In_1-xGa_xAs_yP_1-y(光吸收层)/InP(发射层)的势垒高度、掺杂、InP发射层厚度、组份、渐变区宽度,偏压及耗尽层宽度间的定量关系。并由此出发,对光阴极各参数的设计进行了分析讨论。     

增材制造八角桁架点阵结构材料的力学行为

基于激光选区熔化增材制造技术(SLM), 以GP1不锈钢为母材, 制备4种相对密度的八角桁架点阵结构试样, 开展了准静态单轴压缩和直接撞击式霍普金森压杆实验, 并结合显式有限元计算模拟, 研究了相对密度和加载速率对八角桁架点阵结构试样在力学响应、变形模式和吸能特性的影响. 结果显示: (1)相对密度是影响八角桁架点阵结构材料力学响应的关键参数, 屈服载荷随着相对密度基本呈线性增长, 并且表现出明显的应变率强化效应; (2)在准静态压缩下, 随着相对密度增大, 八角桁架点阵结构的变形模式由弯扭屈曲模式逐渐向稳定屈服模式转变; 而在冲击压缩下, 八角桁架点阵结构的变形模式随着冲击速度由对称稳定变形模式向非对称逐渐压垮模式转变; (3)八角桁架点阵结构总吸能随着相对密度线性增大, 而比吸能随着相对密度呈现双线性变化, 在相对密度30%处出现拐折, 当相对密度高于30%后, 比吸能增大缓慢; (4)与准静态加载相比, 冲击加载下八角桁架点阵结构的总吸能和比吸能都显著提升.     

走滑断裂分段叠置区物理模拟及构造差异性解析——以塔里木盆地顺北1号断裂为例

走滑断裂分段叠置区通常包括拉分叠置区和挤压叠置区,其形成及演化与油气藏关系密切,其内部构造特征对油气运聚具有重要影响。塔里木盆地顺托果勒地区顺北1号断裂叠置区分段发育特征明显,油气勘探表明,拉分叠置区和挤压叠置区对油气运聚的控制能力有一定差异。在分析构造特征的基础上,对走滑断裂拉分叠置区和挤压叠置区开展了物理模拟实验研究,结果显示,拉分叠置区内发育有多组里德尔（R）剪切和压剪性（P）剪切,在叠置区内多组断裂组成一套平面范围较小、垂向断距较大的雁列地堑系统;挤压叠置区内仅发育一组R剪切、P剪切及单条共轭里德尔（R'）剪切,并在叠置区内形成平面范围较大、垂向断距较小的地垒。因此认为,基底断裂的几何形态、运动性质是控制叠置区发育类型的关键因素。叠置区内断裂发育的数量、规模均受控于总走滑量,并与之呈正相关。相较于挤压叠置区,拉分叠置区的断层数更多,分布更密且地层破碎变形程度更高。在构造特征及力学机制上,拉分叠置区均表现出更强的油气富集潜力。     

Effect of local structure on electron paramagnetic resonance spectra for trigonal [Cr(H2O)6]3+coordination complex in the sulfate alums series: a ligand field theory study

A simple theoretical method is introduced for studying the interrelation between electronic and molecular structures.By diagonalizing the 120 × 120 complete energy matrices,the relationships between zero-field splitting(ZFS) parameter D and local distortion parameter △θ for Cr 3+ ions doped,separately,in α-and β-alums are investigated.Our results indicate that there exists an approximately linear relationship between D and △θ in a temperature range 4.2-297 K and the signs of D and △θ are opposite to each other.Moreover,in order to understand the contribution of spin-orbit coupling coefficient ζ to ZFS parameter D,the relation between D and ζ is also discussed.     

A new gravitational model for dark energy

A new gravitational model for dark energy is presented based on the model of de Sitter gauge theory of gravity.In the model,in addition to the cosmological constant,the homogeneous and isotropic torsion and its coupling with curvature play an important role for dark energy.The model may supply the universe with a natural transit from decelerating expansion to accelerating expansion.