Ab initio方法研究~(40)Ca~(35)Cl分子的自旋轨道耦合效应和跃迁性质

本文研究了~(40)Ca~(35)Cl分子低态的自旋轨道耦合分裂以及获得更精确的光谱常数和更高的激发态.以从头算理论为基础,使用多参考组态相互作用方法获得了该分子的势能曲线和自旋轨道分裂,之后求解径向一维薛定谔方程获得光谱常数.得到了~(40)Ca~(35)Cl分子7个Λ-S低电子态的势能曲线和永久偶极矩,以及A~2Π→~2Σ~+,1~2Δ和C~2Π→~2Σ~+,1~2Δ跃迁的跃迁偶极矩,得到的光谱常数(不管是考虑了自旋轨道耦合(SOC)还是没有考虑SOC)与实验值非常符合,且要好于之前的理论计算结果 .值得注意的是,目前的计算还首次得到了C~2Π→~2Σ+,1~2Δ跃迁的跃迁性质,为之后实验观察~(40)Ca~(35)Cl分子的高激发态光谱和跃迁性质提供有益的理论参考.     

团簇Aun+1-1、AunCr-1 (n=1-10)吸附CO的密度泛函理论研究

采用密度泛函理论对CO在阴离子团簇Aun+1-1、AunCr-1(n=1-10))表面的吸附做了系统研究.结果表明,团簇Aun+1CO-1、AunCrCO-1的基态结构是在团簇Aun+1-1、AunCr-1最低能量结构的基础上吸附CO形成; 吸附后的CO键长变长,振动频率减小,表明CO分子被活化;取值相同时,AunCrCO-1的平均结合能高,表明团簇Aun+1CO-1掺杂Cr后稳定性升高.HOMO-LOMO能隙结果表明Aun+1CO-1替代掺杂Cr原子后团簇的化学活性得到了提升,AunCrCO-1、Aun+1CO-1团簇能隙具有奇偶振荡的现象;轨道电荷分析表明CO与团簇相互作用实质是C原子与成键Au原子或Cr原子间转移电荷,CO在与团簇相互作用过程中O原子轨道电荷分布几乎没有发生变化.     

Some noncoercive parabolic equations with lower order terms in divergence form

This paper deals with existence and regularity results for the problem $ \cases{u_t-\mathrm{div}(a(x,t,u )\nabla u)=-\mathrm{div}(u\,E) \qquad in \Omega\times (0,T),\cr u=0 \qquad on \partial \Omega\times (0,T), \cr u (0)= u_0 \qquad in \Omega ,\cr} $ under various assumptions on E and $ u_0 $. The main difculty in studying this problem is due to the presence of the term div(uE), which makes the differential operator non coercive on the "energy space" $ L^2 (0, T; H_0^1 (\Omega)) $.AMS Subject Classification: 35K10, 35K15, 35K65.     

低密度氢气的分子间平均相互作用势理论和计算

本文提出了分子单中心模型,并通过对构型的平均,两个定理的提出与证明,色散能修正的证明,从数学上论证了这个模型的合理性。由此模型可以直接求出两个氢分子间的平均相互作用势,从而改变了长期以来,总是先算有限几种构型然后再作平均的传统作法。通过数字计算,得到了迄今为止最好的全程平均相互作用势曲线。势阱深度及平衡分子间距分别为-2.91meV和3.44(实验值:-2.85～-3.00meV,3.43～3.49)。     

二维变系数扩散方程交替分组显格式的稳定性分析

1.引言 由于高性能并行计算机的出现和并行计算的推动,十多年来,抛物型方程有限差分并行算法设计与分析一直受到关注. D.J.Evalns和A.R.B.Abdullah(1983,[1,2]利用Saul’yev非对称格式对常系数抛物方程设计了AGE(交替分组显格式)算法,并用矩阵分析的方法证明了该算法的无条件稳定性.该算法有明显的并行性,倍受推崇,且计算的实践([8],[9])表明它对变系数的抛物方程也是可行的,但稳定性的分析成为一个难点.张宝琳([3])在一维情     

变系数波动方程所决定的控制系统的最小能量控制和快速控制问题

本文研究变系数波动方程所决定的控制系统的最小能量控制和快速控制问题 .在所讨论的系统精确可控的前提下 ,得到了系统的最小能量控制和快速控制的解析表达式     

A Fourier series formula for energy of measures with applications to Riesz products

In this paper we derive a formula relating the energy and the Fourier transform of a finite measure on the -dimensional torus which is similar to the well-known formula for measures on .

We apply the formula to obtain estimates on the Hausdorff dimension of Riesz product measures. These give improvements on the earlier, classical results which were based on completely different techniques.

     

Surface energy modification by electron beam

We observe a pronounced variation of wettability properties in solid state materials induced by a low-energy electron beam. The phenomenon occurs in several stages characterized by various mechanisms. We show that for low electron doses the irradiation leads to decrease in the wetting of a dielectric surface due to induced surface electric potential. The higher electron charge leads to formation of a chemical monolayer on material’s surface. It has been found that the electron irradiation strongly modifies the surface free energy of SiO₂ by decreasing its total surface free energy value, almost twice. However, electron-induced variations of dispersive and polar components of the surface free energy are quite different and depend of incident electron charge.     

Improved Ligand-Field Theory with Effect of Electron-Phonon Interaction

Traditional ligand-field theory has to be improved by taking into account both “pure electronic” contribution and electron-phonon interaction one (including lattice-vibrational relaxation energy). By means of improved ligand-field theory, R₁, R₂, R₃', R₂', and R₁' lines, U band, ground-state zero-field-splitting (GSZFS), and ground-state g factors of ruby and/or GSGG:Cr³⁺ as well as thermal shifts of GSZFS, R₁ line and R₂ line of ruby have been calculated. The results are in very good agreement with the experimental data. Moreover, it is found that the value of cubic-field parameter given by traditional ligand-field theory is inappropriately large. For thermal shifts of GSZFS, R₁ line and R₂ line of ruby, several conclusions have also been obtained.     

Further Acceleration of MeV Electrons by a Relativistic Laser Pulse

With the development of photocathode rf electron gun, electrons with high-brightness and mono-energy can be obtained easily. By numerically solving the relativistic equations of motion of an electron generated from this facility in laser fields modelled by a circular polarized Gaussian laser pulse, we find the electron can obtain high energy gain from the laser pulse. The corresponding acceleration distance for this electron driven by the ascending part of the laser pulse is much longer than the Rayleigh length, and the light amplitude experienced on the electron is very weak when the laser pulse overtakes the electron. The electron is accelerated effectively and the deceleration can be neglected. For intensities around 10¹⁹ W•μm²/cm², an electron's energy gain near 0.1 GeV can be realized when its initial energy is 4.5 MeV, and the final velocity of the energetic electron is parallel with the propagation axis. The energy gain can be up to 1 GeV if the intensity is about 10²¹ W•μm²/cm². The final energy gain of the electron as a function of its initial conditions and the parameters of the laser beam has also been discussed.