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1.
A globally accurate single-sheeted double many-body expansion potential energy surface is reported for the first excited state of HS_2 by fitting the accurate ab initio energies, which are calculated at the multireference configuration interaction level with the aug-cc-pVQZ basis set. By using the double many-body expansion-scaled external correlation method,such calculated ab initio energies are then slightly corrected by scaling their dynamical correlation. A grid of 2767 ab initio energies is used in the least-square fitting procedure with the total root-mean square deviation being 1.406 kcal · mol~(-1).The topographical features of the HS_2(A_2A') global potential energy surface are examined in detail. The attributes of the stationary points are presented and compared with the corresponding ab initio results as well as experimental and other theoretical data, showing good agreement. The resulting potential energy surface of HS_2(A_2A') can be used as a building block for constructing the global potential energy surfaces of larger S/H molecular systems and recommended for dynamic studies on the title molecular system.  相似文献   

2.
The variational and diffusion Monte Carlo approaches are used to study the ground-state properties of a hydrogen molecular ion in a spheroidal box. In this work, we successfully treat the zero-point motion of protons in the same formalism with as of electrons and avoid the Born–Oppenheimer approximation in density function theory. The study shows that the total energy increases with the decrease in volume, and that the distance between protons decreases as the pressure increases.Considering the motion of protons, the kinetic energy of the electron is higher than that of the fixed model under the same conditions and increases by 5%. The kinetic energy of the proton is found to be small under high pressure, which is only a fraction of the kinetic energy of the electron.  相似文献   

3.
李联和 《中国物理 B》2010,19(4):46101-046101
Based on the stress potential and complex variable function method,this paper makes an elastic analysis of an elliptic notch subjected to uniform shear stress at infinity in quasicrystals with point group 10.With the aid of conformal transformation,an exact solution for the elliptic notch of the quasicrystals is obtained.The solution of the mode II Griffith crack as a special case is constructed.The stress intensity factor and energy release rate have been also obtained as a direct result of the crack solution.  相似文献   

4.
As we know that in fact, nuclei offer an interesting isospin situation, where symmetry potential, Coulomb interaction and isospin dependent in-medium nucleon-nucleon collisions are simultaneously present. But, in general, the isospin effects of Coulomb interaction is not studied separately in more detail, even though the studies for the isospin effect of the isospin dependent mean field in the heavy ion collisions include automatically the role of Coulomb term. However the Coulomb interaction is an important asymmetry term, which can bring important isospin effect into the observable in the intermediate energy heavy ion collisions. The study for the role of Coulomb interaction on the isospin effects of observable in intermediate energy heavy ion collisions, is important for exploring isospin physics and setting up the equation of state for the isospin asymmetry nuclearmatter.  相似文献   

5.
We develop an isotropic empirical potential for molecular hydrogen(H_2) and deuterium(D_2) by fitting to solidstate data, which is appropriate for classical molecular dynamics(CMD) approach. Based on the prior isotropic intermolecular potential used in self-consistent phonon approximation, a zero-point energy term and an embedded energy term are introduced to describe the H_2–H_2 and D_2–D_2 interactions in CMD simulations. The structure,cohesive energy and elastic properties of solid H_2(D_2) are used as the fitting database. The present method is tested by calculating the melting point of solid H_2, and the pressure and bulk elastic modulus as a function of volume. The developed potentials well reproduce many properties of solid H_2 and D_2.  相似文献   

6.
Viscosity is an important physical parameter of fluid,and the Eyring viscosity equation is a popular viscosity theory.Based on the Eyring reaction rate equation and Boltzmann statistical theory,and including the probabilities of creating a hole in liquid and the transition to the neighboring hole,a modified Eyring viscosity equation was proposed.According to the structural characteristics of short-range order,liquid is treated as a quasi-lattice structure in a small region.The activation energy,which is the minimum energy needed for the molecule to jump to its neighboring hole because of the restriction of other molecules around it,was analytically calculated from an intermolecular Lennard-Jones potential function and a Stockmayer potential function.The viscosity values of 37 kinds of typical liquids at 25°C and the dependence of viscosity of three kinds of liquids on temperatures were calculated with this modified viscosity equation,and the calculated results agree with the experimental values to some extent.This work not only enriches the understanding of the mechanism of liquid viscosity,but also could provide some theoretical guides for the relevant studies and applications.  相似文献   

7.
Nuclei offer an interesting isospin situation where symmetry potential, Coulomb term and isopin dependent nucleon-nucleon collisions are simultaneously present. However, in general, Coulomb potential is not studied in the heavy ion collisions. As we know that the Coulomb potential is an important asymmetry term which can bring important isospin effect into the observable in the intermediate energy heavy ion collisions. Recently extensions by Colonna et al.[1] to finite nuclei show that Coulomb and surface effects reduce instability regions. So in this paper the isospin effects of Coulomb term and symmetry potential on the nuclear stopping at intermediate energy heavy ion collisions are studied by using isospin-dependent quantum molecular dynamics model (IQMD).  相似文献   

8.
The potential energy surface for superheavy nucleus has been studied within the framework of the constrained relativistic mean field theory, and the shell correction energy as a function of de[ormation has been extracted by the Strutinsky shell correction procedure. Contrary to the usual expectation, the shell correction energy at the saddle point is too important to be neglected, and it has essential contribution to the fission barrier in superheavy nucleus.  相似文献   

9.
The potential energy function of nitrogen dioxide with the C2v symmetry in the ground state is represented using the simplified Sorbie-Murrell many-body expansion function in terms of the symmetry of NO2. Using the potential energy function, some potential energy surfaces of NO2(C2v, X^-^2A1), such as the bond stretching contour plot for a fixed equilibrium geometry angle θ and contour for O moving around N-O (R1), in which R1 is fixed at the equilibrium bond length, are depicted. The potential energy surfaces are analysed. Moreover, the equilibrium parameters for NO2 with the C2v, Cs and Dsn symmetries, such as equilibrium geometry structures and energies, are calculated by the ab initio (CBS-Q) method.  相似文献   

10.
The differential cross section (DCS) for electron-helium atom collisions in the presence of a bichromatic CO2 laser field is investigated as a function of the scattering angle θ by employing first-Born approximation (FBA) with a simple screening electric potential. We discuss in detail the influence of the scattering geometry, the photon energy and the number of photons exchanged on the DCSs. These illustrate that the three factors have important effects on the elastic scattering and the screening electric potential is effective.  相似文献   

11.
提出了一种构造解析势能函数的新方法,由此得到了一种既适用于中性双原子分子又适用于带电双原子分子离子的解析势能函数。本文用八种基本类型的双原子分子——同核中性基态双原子分子Na2-X1Σg+,同核中性激发态双原子分子C2-A1Πu,同核带电基态双原子分子离子He2+-X2Σu+,同核带电激发态双原子分子离子N2+-B2Σu+,异核中性基态双原子分子NaLi-X1Σg+,异核中性激发态双原子分子BH-B1Σ+,异核带电基态双原子分子离子(BC)--X3Π,异核带电激发态双原子分子离子(CS)+-A2Π等共21个算例对势能函数进行了验证并与RKR(Rydberg-Klein-Rees)实验数据进行了比较,计算结果与RKR数据符合很好。  相似文献   

12.
A new analytical potential energy function for diatomic molecular ion XY+ is proposed based on the energy consistent method (ECM). The Coulomb potential included in the new ionic potential contains multipole corrections, converges quickly and is variationally, changeable. The new potential and the ECM are applied to variationally studying the potential energies of eight electronic states of several diatomic molecular ions: the A2π state of CO+, the X2g+ state of Li2+, the X2g+ state of He2+, the 12u state of Na2+, the A2u state of N2+, the X1+ state of KrH+, the X2+ state of SiO+ and the A2π state of SO+ ion. The present results agree excellently with the experiment-based Rydberg-Klein-Rees (RKR) potentials, and are superior to the commonly used Huxley-Murrell-Sorbie (HMS) analytical potentials, and are better in some cases than some quantum mechanicalab initio potentials in the ionic asymptotic and dissociation regions.  相似文献   

13.
于长丰  王志伟 《计算物理》2012,29(4):566-574
提出一种构造解析势能函数的新方法,得到一种六参数解析势能函数,该势能函数适用于多种基本类型的双原子分子.用同核中性基态双原子分子Li2-X1Σg+、Na2-X1Σg+,异核带电基态双原子分子离子(BC)--X3∏,异核中性激发态双原子分子PbS-A1Σ+、BaO-A1Σ,异核带电激发态双原子分子离子(CS)+-A2∏,同核中性激发态双原子分子K2-B1∏u,同核带电激发态双原子分子离子N2+-B2Σu+等共36个算例对该势能函数进行验证,计算结果与RKR(Rydberg-Klein-Rees)数据或振动能谱实验数据高精度符合.同时发现,在分子振动能谱计算精度方面,该势能函数总体上优于Murrell-Sorbie势能函数.  相似文献   

14.
采用双原子分子离子XY+的能量自洽法(Energy-consistent -method for ion XY+, ECMI)研究了氢化氙离子XeH+基态X1S+的解析势能函数,并与解析形式的Morse势和Huxley- Murrell-Sorbie(HMS)势、耦合电子对方法(coupled electron pair approximation method, CEPA)的结果和基于实验的Rydberg-Klein-Ress(RKR)数据进行了比较。结果表明,由ECMI方法得到的解析势能函数ECMI势明显优于Morse势和HMS势,与理论方法的结果和RKR数据符合得很好,并能得到CEPA和RKR非法缺乏的离解区和渐近区的势能数据以及正确的离解极限,而正确的全程势能数据对研究各种散射问题都是非常必要的。  相似文献   

15.
采用双原子分子离子XY+的能量自洽法(Energy-consistent -method for ion XY+, ECMI)研究了氢化氙离子XeH+基态X1S+的解析势能函数,并与解析形式的Morse势和Huxley- Murrell-Sorbie(HMS)势、耦合电子对方法(coupled electron pair approximation method, CEPA)的结果和基于实验的Rydberg-Klein-Ress(RKR)数据进行了比较。结果表明,由ECMI方法得到的解析势能函数ECMI势明显优于Morse势和HMS势,与理论方法的结果和RKR数据符合得很好,并能得到CEPA和RKR非法缺乏的离解区和渐近区的势能数据以及正确的离解极限,而正确的全程势能数据对研究各种散射问题都是非常必要的。  相似文献   

16.
双原子分子离子XY+部分电子态完全振动能谱的精确研究   总被引:1,自引:0,他引:1  
关于双原子分子离子XY 的完全振动能谱,目前还没有实验和理论的数据报道。本文首次应用代数方法AM(Algebraic Method),获得了BeH -X1Σ 态,CO -X2Σ 态,F2 -X2Πg态,O2 -A2Πu态和Li2 -X2Σg 态的精确振动光谱常数和完全振动能谱,解决了实验方法和精确量子力学理论方法难以获得双原子分子离子XY 的包含最高振动能级在内的所有高阶振动能级的精确数值这一问题。所有研究结果表明:由部分较低的实验精确振动能级,可用AM产生双原子分子离子XY 的精确振动光谱常数和包含全部激发态的完全振动能谱;所得的AM振动能谱比其他理论方法得到的结果更好。  相似文献   

17.
采用双原子分子离子XY+的能量自洽法(Energy-consistent-method for ion XY+,ECMI)研究了氢化铝离子AlH+激发态A2∏的解析势能函数,并与采用中性双原子分子势能函数Morse势和HuxleyMurrell-Sorbie(HMS)势分析该离子该电子态的势能行为的结果、基于实验的Rydberg-Klein-Ress(RKR)数据和MCSCF方法的理论研究结果进行了比较.结果表明,由ECMI方法得到的解析势能函数ECMI势明显优于Morse势和HMS势的表现及MCSCF方法的结果,与RKR数据符合得很好,并能得到RKR数据缺乏的离解区和渐近区数据以及正确的离解极限,而正确的全程势能数据对研究各种散射问题都是非常必要的.  相似文献   

18.
利用研究双原子分子离子XY 解析势能函数的能量自洽法(ECMI)研究了四个卤化氢离子HX (X=F,Cl,Br,I)基态X2∏的势能函数.得到的势能函数表明,ECMI势能很好与Rydberg-Klein-Rees(RKR)数据相符合,而且在离子的渐进区和离解区域,ECMI势比常用的中性分子的势能函数的Morse势和Huxley-Murrell-Sorbie(HMS)等的结果更可靠,并能得到RKR方法在渐进区和离解区可能缺乏的势能数据,并且表明将能量自洽法从中性分子XY推广到一价双原子分子离子XY 是可行的.  相似文献   

19.
Pu2+2 分子离子的结构与势能函数   总被引:1,自引:0,他引:1  
使用密度泛函B3LYP方法对Pu2+2分子离子进行了理论研究,结果表明,Pu2+2分子离子是亚稳定结构,基态电子状态为 13Σg,势能函数可以用Z-W函数来表征,并首次计算获得基态分子离子的力常数和光谱数据.  相似文献   

20.
采用多组态参考相互作用方法和AV5Z-DK基组对CN~+离子的两个解离极限C~+(~2P_u)+N(~2D_u)和C~+(~2P_u)+N(~4S_u)下的X~1Σ~+、a~3Π、~1Δ和A~1四个电子态的势能曲线、永久偶极矩和振动能级进行了计算.为保证计算结果的精确性,在计算中考虑了Davidson修正.基于求得的势能曲线,数值求解一维径向薛定谔方程得到了各个电子态的光谱数据,并与实验值和已有的理论值吻合较好.除此之外,对A~1Π→X~1Σ~+和1~1Δ?A1~Π的跃迁性质进行了研究,同时通过跃迁的弗兰克-康登因子及辐射寿命,对CN~+离子激光冷却的可行性进行了分析.  相似文献   

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