He-LiH体系束缚态能级的理论计算

在CCSD(T) 势能面的基础上,采用严格的量子力学方法计算得到了He-LiH体系束缚态振转能级和波函数,结果表明该体系存在10个振转束缚态.从波函数的分布图中可以知道,与J=0的第一个能级对应的本征态是靠近Li端较深势阱的一个束缚态;第二个能级为伸展激发振动能级;基本上存在于深势阱内,但H端的浅势阱通过隧道效应,对该能级的几率分布产生了影响.     

具有不可共度势的掺杂一维体系中波函数的计算

本文将单点杂质引入到不可共度势一维体系中,用格林函数方法推导了杂质状态的能级和波函数。发现当杂质处在不可共度势变化较快的位置时,杂质能级的变化也较大。杂质状态的波函数是略有波动的指数衰减函数。讨论了杂质对带内状态波函数的影响,发现以杂质点为对称的体系中,具有偶宇称的状态波函数,在杂质的附近,振幅有相当大的下降。在对杂质点无对称性的体系中,在杂质的附近,产生一个振幅的阶跃。 关键词：     

曲率能对热力学驱动力的影响

为了研究曲率能对核裂变热力学驱动力（TDF）的影响,首先利用包含曲率能的截断版小液滴模型计算了200Pb和224Th的位垒和熵垒,对比液滴模型的计算结果表明:曲率能未改变224Th的位垒鞍点,却将200Pb的位垒鞍点向后推移。能级密度参数的形变关系越强则两系统的熵垒鞍点越靠近基态。为了进一步探究曲率能如何通过位势和熵势影响TDF,以断前中子多重性（PNM）为探针,通过两种方案进行了模拟,结果表明:曲率能降低了两系统的位势驱动力,而增强了其熵势驱动力。结合PNM的计算表明,前一种效应要比后一种效应明显,因此曲率能总体减弱了200Pb和224Th的TDF,进而延缓了两系统的核裂变进程。In order to study the effect of curvature energy on the thermodynamic driving force (TDF) of nuclear fission, the potential and entropy barrier of 200Pb and 224Th systems are calculated by using the truncated droplet model including curvature energy, respectively. Compared with the liquid drop model, the results show that curvature energy does not affect the saddle point of 224Th, but pushes the saddle point of 200Pb backwards the ground state. The stronger the deformation dependence of the level density parameter is, the closer the saddle point of entropy barrier for these systems is to the ground state. In order to further investigate how curvature energy affects TDF through nuclear potential and entropy, respectively, the prescission neutron multiplicity (PNM) is selected as the probe, some simulations based on two schemes are carried out. The results show that curvature energy reduces the potential driving force of 200Pb and 224Th, and enhances the entropy potential driving force. Combined with the calculations and analyses of PNM, the former effect is more obvious than the latter, so curvature energy weakens TDF of two systems on whole, thus delaying the nuclear fission process of two systems.     

C42+分子的T  e系统的Jahn-Teller效应与各向异性现象

依据Jahn-Teller效应理论与量子理论,利用群论和对称性分析的方法探讨了具有Td对称性构型的C42+分子的T  e 系统的Jahn-Teller效应与各向异性问题。构建了T  e系统的电声耦合哈密顿量,借助么正平移变换求出了系统的基态与激发态及其能量。结果发现,由于电声耦合作用的缘故,系统发生了Jahn-Teller畸变,畸变导致在系统的势能面上形成了3个具有D2d对称性的势阱。无论系统处在哪一个势阱中,系统原初三重简并的能级都将分裂为两条能级。畸变还导致C42+分子从Td对称性降低到D2d对称性,同时C42+分子的振动频率发生分解,而频率的分解致使C42+分子的各向同性遭到破坏而呈现出各向异性。     

C42+分子的T  e系统的Jahn-Teller效应与各向异性现象

依据Jahn-Teller效应理论与量子理论,利用群论和对称性分析的方法探讨了具有Td对称性构型的C42+分子的T  e 系统的Jahn-Teller效应与各向异性问题。构建了T  e系统的电声耦合哈密顿量,借助么正平移变换求出了系统的基态与激发态及其能量。结果发现,由于电声耦合作用的缘故,系统发生了Jahn-Teller畸变,畸变导致在系统的势能面上形成了3个具有D2d对称性的势阱。无论系统处在哪一个势阱中,系统原初三重简并的能级都将分裂为两条能级。畸变还导致C42+分子从Td对称性降低到D2d对称性,同时C42+分子的振动频率发生分解,而频率的分解致使C42+分子的各向同性遭到破坏而呈现出各向异性。     

How water makes graphene metallic

A simple explanation is given on the tendency of graphene to become metallic when the amount of doped water is increased, an effect which was previously obtained from ab initio band calculations. It is clarified how the effect is mainly determined by oriented water electric dipoles, which create a step like potential at the separation distance between graphene and water planes. By using perturbation theory and an effective potential coupled with a image-charge tail potential, we showed that under increasing the water doping, the lowest energy free band in graphene starts lowering their energies by approaching to the Fermi level. Moreover, we demonstrated that this crossing induces a huge increase of states at the Fermi level, an effect akin to the magic-angle flat-band appearance in bilayer graphene.     

磁通量对二维谐振子的量子能级密度的影响

利用周期轨道理论,我们计算了在不同情况下,一个粒子在二维谐振子势中存在和不存在磁通量时的量子能级密度.重点讨论了磁通量对量子能级密度的影响.计算结果表明:当二维谐振子势的频率比值是有理数时,量子能级是分立的,能级密度中的每一条峰正好对应一个量子能级.然而,当频率比是无理数时,能级密度发生振荡,当加上磁通量后,振荡减小.这可以看作是Aharonov-Bohm效应的结果.     

Solving Dirac Equation with New Ring-Shaped Non-Spherical Harmonic Oscillator Potential

A new ring-shaped non-harmonic oscillator potential is proposed. The precise bound solution of Dirac equation with the potential is gained when the scalar potential is equal to the vector potential. The angular equation and radial equation are obtained through the variable separation method. The results indicate that the normalized angle wave function can be expressed with the generalized associated-Legendre polynomial, and the normalized radial wave function can be expressed with confluent hypergeometric function. And then the precise energy spectrum equations are obtained. The ground state and several low excited states of the system are solved. And those results are compared with the non-relativistic effect energy level in Phys. Lett. A 340 （2005） 94. The positive energy states of system are discussed and the conclusions are made properly.     

Ab initio intermolecular potential energy surface of Ne···NCCN van der Waals complex: effect of the place of midbond function on the interaction

The intermolecular potential energy surface of Ne···NCCN van der Waals complex was evaluated in the framework of the counterpoise-corrected supermolecular approach using CCSD(T) level and aug-cc-pVDZ basis set extended with a set of midbond (3s3p2d1f1g) functions. The effect of the place of midbond function on the accuracy of the calculated potential energy surface was examined and the optimised position for placing midbond function was determined. The calculated potential energy surface was fitted by an analytical function. The analytical function of intermolecular potential energy surface of Ne···NCCN demonstrated a global minimum energy of ?12.024 meV related to the T-shape geometry at the distance between Ne and the centre of mass of NCCN of 3.28 Å. Finally, the interaction second virial coefficients (B₁₂) of Ne and NCCN were calculated and used to calculate the second virial coefficients for the mixture of neon and cyanogen gases at different mole fractions of Ne gas.     

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”.     

He-HBr体系各向异性势及非弹性散射截面的理论研究

首先用BFW势函数形式拟合在CCSD(T)/aug-cc-pVQZ理论水平下计算的He-HBr相互作用能数据,得到了He原子与HBr分子各向异性势;并与ESMSV势进行比较,验证了拟合势的可靠性;然后采用公认的精确度较高的CC近似方法计算了He-HBr碰撞体系能量在150meV下He原子和HBr分子碰撞的转动激发微分截面和分波截面,总结了该碰撞体系非弹性散射截面的变化规律.研究表明:①拟合势较好地描述了He-HBr系统相互作用的各向异性特征;利用碰撞体系分子间势的量子化学从头计算结果,可解决势能参数难以确定的问题.②低激发态被激发的几率要远远大于高激发态被激发的几率;激发态越高,大角散射的几率越大.③尾部效应仅在低激发态中产生,高激发态不产生尾部效应.     

反比相关的双曲余弦平方势与电子的面沟道辐射

带电粒子在晶体沟道中的运动行为决定于粒子-晶体相互作用势.常用的粒子晶体相互作用势有Lindhard势、Moliere和正弦平方势.当超相对论电子沿着晶体的低晶面指数方向入射时,电子和晶体之间的相互作用势可用反比相关的双曲余弦平方势描写.在量子力学框架内,利用这一相互作用势成功地将系统的Schrodinger方程化为超几何方程,从而简化了系统本征值和本征态问题的计算和讨论.考虑到质量的相对论效应和频率的Doppler效应,导出了实验室坐标系中电子的能级分布和辐射谱分布.并以电子的Si(110)面沟道辐射为例,选定一组与入射粒子有关的参数和一组与晶体有关的参数,计算了能量为E=0.5GeV的电子在低位能级之间的跃迁,导出了电子面沟道辐射能量ΔE=49.1MeV,得到了与实验符合的结果.     

The different effect of electron-electron interaction on the spectrum of atoms and quantum dots

Though atoms and quantum dots typically contain a comparable number of electrons, the number of discrete levels resolved in spectroscopy experiments is very different for the two systems. In atoms, hundreds of levels are observed while in quantum dots that number is usually smaller than 10. In the present work, this difference is traced to the different confining potentials in these systems. In atoms, the soft confining potential leads to large spatial extent of the excited electron's wave function and hence to weak Coulomb interaction with the rest of the atomic electrons. The resulting level broadening is smaller than the single particle level spacing and decreases as the excitation energy is increased. In quantum dots, on the other hand, the sharp confining potential results in electron-electron scattering rates that grow rapidly with energy and fairly quickly exceed the approximately constant single particle level spacing. The number of discrete levels in quantum dots is hence limited by electron-electron interaction, whose effect is negligible in atoms. Received 3 April 2000 and Received in final form 7 August 2000     

二溴甲烷分子在外电场下物理性质及逐步解离特性研究

二溴甲烷在太阳光辐射下分解成破坏臭氧的溴自由基,严重危害自然环境和人类健康,研究对二溴甲烷的降解很有必要.利用密度泛函理论在B3LYP/6-311G(d, p)基组水平上研究了不同外电场(0～0.025a.u.)作用下二溴甲烷分子的物理性质,包括总能量、键长、电偶极矩、能级、能隙、红外光谱等.采用含时密度泛函理论在同样基组水平下研究了外电场对分子激发态的影响.此外,外电场下扫描两个C-Br键的势能曲线,发现外电场强度分别为0.025a.u.和0.04a.u.时两个C-Br键依次断裂分子发生逐步解离,该结果为保护环境即对二溴甲烷进行电场降解提供重要的参考依据.     

Effect of conduction band parabolicity on the spectrum and binding energy of a hydrogenic impurity in GaAs spherical quantum dots

The energy levels and binding energies of a hydrogenic impurity in GaAs spherical quantum dots with radius R are calculated by the finite difference method. The system is assumed to have an infinite confining potential well with radius R, which can be viewed as a hard wall boundary condition. The parabolicity of the conduction band profile for GaAs material can be viewed as a parabolic potential well. The energy levels and binding energies are depended dramatically on the radius of the quantum dot and the parabolic potential well. The results show that parabolic potential can remarkably alter the energy level ordering and binding energy level ordering of hydrogenic impurity states for the quantum dot with a smaller radius R.     

The equivalent dipole potential of water for the electronic structure of threonine

The equivalent potential of water for the electronic structure of threonine (Thr) in solution is constructed by the first-principles, all-electrons, ab initio calculations. The main process of calculation consists of three steps. First, the geometric structure of the cluster containing Thr and water molecules is calculated by the free cluster calculation. Then, based on the obtained geometric structure, the electronic structure of Thr with the potential of water molecules is calculated using the self-consistent cluster-embedding method. Finally, the electronic structure of Thr with the potential of dipoles is calculated. The results show that the major effect of water on the electronic structure of Thr is to raise the occupied molecular orbitals near the Fermi level by about 0.01 Ry on average, and its energy gap is almost not changed. The effect of water on the electronic structure of Thr can be simulated by dipoles potential.     

Observation of Nano-Dots on HOPG Surface Induced by Highly Charged Arq+ Impact

Highly charged ions （HCIs） have huge potential energy due to their high charge state. When a HCI reaches a solid surface, its potential energy is released immediately on the surface to cause a nano-scale defect. Thus, HCIs are expected to be useful for solid-surface modifications on the nano-scale. We investigate the defects on a highly oriented pyrolytic graphite （HOPG） surface induced by slow highly charged Ar^q＋ ions with impact energy of 20-2000qeV with scanning probe microscopy （SPM）. In order to clarify the role of kinetic and potential energies in surface modification, the nano-defects are characterized in lateral size and height corresponding to the kinetic energy and charge state of the HCIs. Both the potential energy and kinetic energy of the ions may influence the size of nano-defect. Since potential energy increases dramatically with increasing charge state, the potential energy effect is expected to be much larger than the kinetic energy effect in the case of extremely high charge states. This implies that pure surface modification on the nano-scale could be carried out by slow highly charged ions. The mean size of nano-defect region could also be controlled by selecting the charge state and kinetic energy of HCI.     

铝氢化物(AlHn)(n=1-6)团簇结构与光谱的研究

采用密度泛函(DFT)中的B3P86方法,在Dunning的相关一致基组cc-PVTZ水平上,对铝氢化物(AlHn)(n=1-6)团簇的可能几何构型进行优化计算,得出最稳定构型的几何参数、电子结构、振动频率和光谱等性质参数,并给出了最稳定结构的总能量(ET)、结合能(EBT)、平均结合能(Eav)、电离势(EIP)、能隙(Eg)、费米能级(EF)和氢原子差分吸附能(Ediff)等．结果表明铝氢化物团簇基态稳定结构的电子态分别为：n为奇数为单重态 和 ,n为偶数为双重态 和 ;由于Al原子属于缺电子原子,能与等电子原子H化合,通过氢桥键形成氢化物,本文优化计算发现,铝氢化物团簇最稳定的构型都存在氢桥键,且n为奇数的氢化物的氢桥键作用比相邻偶数的氢化物强．最后计算了铝氢化物团簇最稳定结构的红外光谱、平均结合能、电离势、能隙和费米能级等动力学电子特性,分析得出(AlHn)(n=1-6)团簇中AlH3的电离势和能隙最大,说明该氢化物最稳定,氢原子差分吸附能最大．     

On the thermodynamics of a degenerate two-dimensional electron gas in a strong magnetic field: density of states

Systematic expansions, in powers ofB ^–1, for the free energy and the density of states, are derived for a two-dimensional degenerate electron gas in the presence of a strong magnetic field and an arbitrary potential. They are then applied to a system involving random impurities. Landau levels are shown to be broadened, with level widths related to the impurity concentration and potential. We show that level broadenings, induced by long range electron-impurity ineractions, do not depend on the magnetic field in the strong field limit, confirming the existing theories. But broadened Landau levels can have a large variety of shapes as one changes the impurity potential, distribution and concentration. Our theory, with a Gaussian potential, leads to a good agreement with the recent experiment on the de Haas-van Alphen effect in Br₂-graphite intercalation compounds