SSCH3光解离的多参考理论计算

摘要运用多参考微扰理论(Multireference MΦller-Plesset theory)计算了SSCH3垂直激发能及其S-C与S-S两种断键方式的绝热(Adiabatic)与非绝热(Diabatic)的基态和激发态势能曲线, 研究了在193nm激光作用下SSCH3的光解离过程, 理论计算值与实验值相符.     

Bilinear formalism,lump solution,lumpoff and instanton/rogue wave solution of a (3+1)-dimensional B-type Kadomtsev–Petviashvili equation

Nonlinear Dynamics - We consider the simplified (3+1)-dimensional B-type Kadomtsev–Petviashvili equation. We use the binary Bell polynomial theory to construct a bilinear form of the...     

Exotic localized waves in the shifted nonlocal multicomponent nonlinear Schrödinger equation

Theoretical and Mathematical Physics - We theoretically calculate general higher-order soliton solutions of the space-shifted parity–time-symmetric nonlocal multicomponent nonlinear...     

Multi-reference calculations of the photodissociation of HSCH3 molecule

This paper performs multi-reference second-order perturbation theory calculations on the ground state and a number of low-lying excited states of HSCH3 molecule, and calculates the vertical excitation energies and low-energy potential-energy curves, based on which the photodissociation channels of HSCH3 at 193,222,248 nm are clarified.     

慢电子对氮、氧和氖原子散射的总截面的计算

本文用下列解析原子波函数 1s电子:φ₁(r)=N₁e^-μar, 2s电子:φ₂(r)=N₂[(μr)e^-μr-Ne^-μar], 2p电子:φ3(r)=N₃(μr)cosθe^-μr, φ₄(r)=N₄(μr)sinθe^iφ-μr, φ₅(r)=N₅(μr)sinθe^-iφ-μr,推导出入射电子与氮、氧和氖原子之间相互作用的解析势函数,其中包括了交换作用与极化作用。应用这种势函数并用分波法,文中还算出了慢电子在这三种原子的势场中运动的畸变波函数、相移及散射总截面。计算结果与实验值很符合。     

S2（B^3∑u^-→X^3∑g^-（v＇≥18,0））弥散谱带的自旋-轨道从头计算

采用从头计算方法从理论上解释了实验中双原子分子S2（B^3∑u^-→X^3∑g^-吸收谱中谱带（18,0）开始出现的弥散现象.计算了包含自旋-轨道耦合（SOC）的B^3∑u^-和排斥的1^5∏u,2^3∑u^＋态的电子势能曲线.对于（18,0）谱带开始弥散,给出了与其他文献不同的物理解释.计算结果表明B^3∑u^-与1^5∏u,2^3∑u^＋态的SOC作用导致预解离对谱带的弥散起着决定作用,并与实验结果作了比较,符合很好.     

(Na1/2Bi1/2)Cu3Ti4O12陶瓷的微观结构和电学性质

利用固相反应法在不同烧结温度条件下制备了一系列(Na_1/2Bi_1/2)Cu₃Ti₄O₁₂(NBCTO)陶瓷样品,研究了它们的晶体结构、微观组织结构、介电性质和复阻抗及其随温度的变化. 实验发现NBCTO陶瓷所呈现出的电学性质与CaCu₃Ti₄O₁₂陶瓷相应的电学性质非常类似. 烧结温度为990℃至1060℃范围的NBCTO陶瓷样品室 关键词： 高介电材料 介电性质 复阻抗 内阻挡层电容     

Lie symmetries and nonlocally related systems of the continuous and discrete dispersive long waves system by geometric approach

By using the extended Harrison and Estabrook's differential forms approach, in this paper, we investigate the Lie symmetries of the continuous and discrete dispersive long waves system, respectively. Based on this method, two closed ideals written in terms of a set of differential forms are constructed for the dispersive long waves systems. Furthermore, some invariant solutions are presented for such systems. By a direct computation, it is shown that the discrete dispersive long waves system admits a Kac-Moody-Virasoro type and a Virasoro-like type Lie algebra, respectively. Finally, we present an interesting relationship between the continuous case and a modified dispersive long waves system, which can be used to find nonlocal properties for such systems with each other.     

Electronic Curves Crossing in Methyl Iodide by Spin--Orbit Ab Initio Calculation

An ab initio investigation of electronic curve crossing in a methyl iodide molecule is carried out using spin-orbit multiconfigurational quasidegenerate perturbation theory. The one-dimensional rigid potential curves and optimized effective curves of low-lying states, including spin-orbit coupling and relativistic effects, are calculated. The spin-orbit electronic curve crossing between ^3Qo＋ and ^1Q1, and the shadow minimum in potential energy curve of ^3Qo＋ at large internuclear distance are found in both sets of the curves according to the present calcu- lations. The crossing position is in the range of Re-1 = 0.2370 3：0.0001 nm. Comparisons with other reports are presented.