NO3-+Cl2→ClONO2+Cl-反应势能面和势能阱

采用密度泛函理论B3LYP方法和6-311+G(d)基组, 计算构建离子-分子气相反应NO3-+Cl2→ClONO2+Cl-的三维势能面. 三维反应势能面证明该反应没有过渡态和势能垒, 但是存在一个深达-55.0 kJ/mol的势能阱(以氯气分子和硝酸根离子相隔无穷远为参量). 在势能阱底部, 有个化合物(O2NOClCl)- 称为势阱化合物, 依赖于势能阱而稳定存在. 理论红外光谱预测低温红外光谱能检测该势阱化合物. 低温条件下, 该反应由热力学控制, 反应产物是势阱化合物(O2NOClCl)-. 当温度升高, 该反应由动力学控制, 势阱化合物(O2NOClCl)-不稳定, 发生分解反应, 重新生成NO3-和Cl2. 研究结果可用来解释低温时ClONO2与Cl-气相反应不能产生Cl2的原因.     

Computing Ground State Solution of Bose-Einstein Condensates Trapped in One-Dimensional Harmonic Potential

For Bose-Einstein condensates trapped in a harmonic potential well, we present numerical results from solving the tlme-dependent nonlinear Schrolinger equation based on the Crank-Nicolson method. With this method we are able to find the ground state wave function and energy by evolving the trial initial wave function in real and imaginary time spaces, respectively. In real time space, the results are in agreement with [Phys. Rev. A 51 （1995） 4704], but the trial wave function is restricted in a very small range. On the contrary, in imaginary time space, the trial wave function can be chosen widely, moreover, the results are stable.     

势阱中粒子能级与波函数微扰计算的代数递推公式

利用超位力定理（HVT）和Hellmann-Feynman定理（HFT）,导出了由有精确解的势阱的能级值用微扰法直接计算一维势阱的各级近似能级的普遍代数公式,并导出由能级近似值计算定态波函数近似表达式的代数公式,给出了代数公式具体应用的几个典型一维势阱实例,此法可推广到二维势阱与三维势阱的情形。     

超对称WKB近似与一维无限深势阱

证明了一维无限深势阱为非形状不变势.采用超对称WKB近似,得到了一维无限深势阱的精确能谱公式.计算结果表明,把势场具有形状不变性作为超对称WKB近似能够给出精确能谱的充要条件,是一个过强的提法,需要加以弱化.     

激光与二维多势阱系统相互作用下的谐波发射

采用二维渐近边界条件和辛算法数值求解了激光和二维多势阱系统互作用的二维含时Schrödinger方程的无穷空间初值问题。计算了二维多势阱系统分别在线偏振激光和圆偏振激光作用下的谐波发射,得到不同模型发射谐波谱的特点,说明多势阱环境有利于高次谐波的发射。     

Compton散射下强激光PPCs光子带隙构新模型

应用光流线量子理论和多光子非线性Compton散射模型,研究了强激光等离子体光子晶体中光子带隙产生的机制,提出了将入射光和Compton散射光形成的耦合光流线作为在强激光等离子体光子晶体中形成光子带隙结构的新模型,给出了耦合光流线满足的基本方程.结果表明,Compton散射使强激光等离子体光子晶体中产生了较深的折射率势阱,改变了在这个势阱中运动的耦合光能量的量子化分布几率,从而改变了光子带隙的位置和结构.     

Antiferromagnetism of Repulsively Interacting Fermions in a Harmonic Trap

We propose a real-space Gutzwiller variational approach and apply it to a system of repulsively interacting ultracold fermions with spin-1/2 trapped in an optical lattice with a harmonic confinement. Using the realspace Gutzwiller variational approach, we find that in a system with balanced spin-mixtures on a square lattice, antiferromagnetism either appears in a checkerboard pattern or forms a ring, and the antiferromagnetie order is stable in the regions where the particle density is close to one, which is consistent with the recent results obtained by the real-space dynamical mean-field theory approach. We also investigate the imbalanced case and find that the antiferromagnetic order is suppressed there.     

有限深方势阱图解法的改进

对有限深方势阱中的能级方程做一个简单的数学变换,从而将常用的图解法中的函数图像简化,使得有限深方势阱问题的物理图像变得更清晰,更有利于大家理解这个简单而重要的模型.文中还利用改进后的图解法简单讨论了一些有限深方势阱的性质.     

Ⅰ类超晶格势阱中能级分布及电子跃迁规律研究

在研究大量实验曲线的基础上,指出势阱所有能级均有一定的宽度,电子或空穴在各能级中出现的概率符合正态分布,从理论上分析了I类超晶格和双势垒单势阱的发光光谱与吸收光谱.解释了GaAs/Ga1－xAlxAs多量子阱和超晶格吸收光谱吸收边及量子阱变窄时各吸收峰的“蓝移现象”及GaAs/Ga1－xAlxAs双势垒单量子阱样品的电流—电压特性曲线及电导—电压特性曲线的特征和出现的“负阻效应”.     

Hydrogenic Donor in a Spherical Quantum Dot with Different Confinements

Binding energies of a hydrogenic donor in a spherical GaAs quantum dot surrounded by Ga1-xA4xAs matrix are calculated. The results are presented for realistie barrier heights corresponding to different values of x （x 〈 0.4）. The calculations are performed under two different conditions： （i） a spherical dot with square well confinement and （ii） a dot with parabolic potential well confinement. The results show that （i） the donor ionization energies are always higher under parabolic confinement as compared to a dot of the same radius under square well confinement and （ii） the oscillator strengths coupling ground state with excited states are two orders larger under parabolic confinement. Our results are in agreement with the results of other researchers.