共查询到19条相似文献,搜索用时 2 毫秒
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在半经典近似下将动力学李代数方法和中间绘景结合应用于原子-双原子分子(非谐振子)共线碰撞中的平动-振动传能的研究。在群参量的一级近似下求解群参量的运动方程,进而确定时间演化算符。并以散射体系H2+He为例,计算了H2分子的振动跃迁几率,计算结果与精确量子力学计算结果符合得较好。 相似文献
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用B3LYP方法及6-311G(d,p)和6-311 G(d,p)基组,对十二种氟代苯阳离子做了理论研究,优化了它们的电子基态的结构,计算了对应分子的垂直电离势(VIP)和绝热电离势(AIP).依据Jahn.Teller理论,计算确定了1,3,5-C6H3F^ 3和C6F^ 6离子分别具有C2v(2↑B)和D2h(2↑B2g)结构(对应分子分别为D3h和D6h结构).其余十个离子的构型的对称点群与对应分子相同,但构型参数值有明显差别.自然布居分析计算表明这些离子的正电荷主要分布在与F原子相连的C原子和各H原子上.B3LYP/6-311 G(d,p)级别上计算的各氟代苯分子的VIP和AIP值和实验值符合得很好. 相似文献
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研究了以达旦黄(TY)作为共振光散射探针测定市售药品中丁胺卡那霉素(AMK)的测定方法.该方法基于在pH=5.5的Britton—Robinson缓冲溶液中,达旦黄和丁胺卡那霉素结合后有强烈的共振光散射作用.在λ=482nm处,共振光散射强度(△IRLS)最大且光散射的强度与AMK的浓度在0.4~2.4mg·L^-1范围内成正比(相关系数r=0.9986),检出限为8.6×10^-3mg·L^-1.该方法简便、快速、灵敏,对1.0mg·L^-1的AMK溶液平行测定11次,RSD=2.57%.用于市售样品的分析测定,结果满意。 相似文献
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提出了一种动力学李代数方法来研究取代苯体系的非线性光学性质. 对于给定的PPP模型(Pariser-Parr-Pople)哈密顿量, 生成了一个动力学李代数. 依据这些代数元构造出演化算子作为群参数的函数, 通过求解一组非线性微分方程能够得到这些群参数. 再按照统计力学中的密度算子公式给出取代苯分子体系偶极矩的统计平均值. 于是导出二阶极化率的表达式. 与其他量子力学计算结果比较, 表明这种动力学李代数方法在预言有机共轭分子的非线性光学性质上同样有用. 相似文献
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Daren Guan Xizhang Yi Qingtian Meng Yujun Zheng Jianzhong Wu Jiazhong Sun 《International journal of quantum chemistry》2002,86(6):518-530
The dynamical Lie algebraic (DLA) method is used to describe statistical mechanics of energy transfer in rotationally inelastic molecule–surface scattering. Statistical average values of an observable for the scattering system are calculated in terms of density operator formalism in statistical mechanics. Employing a cubic expansion procedure of molecule–surface interaction potential leads to generation of a dynamical Lie algebra. Thus these statistical average values as a function of the group parameters can be obtained analytically in this formulation. The group parameters can be found from solving a set of coupled nonlinear differential equations. The DLA method, which has no need for determination of transition probabilities in advance as made routinely in the calculation, offers an efficient alternative to the method for computing the statistical average values. This method is much less computationally intensive because most of calculations can be analytically carried out. The average final rotational energies and their dependence on the main dynamic variables and the average interaction potential are presented for the rotationally inelastic scattering of NO molecules from a flat, static Ag(111) surface. Direct comparison is made between the predictions of this model calculation and experiment. The model reproduces well the degree of rotational excitation and correlation between the average final translational and the average rotational energies. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001 相似文献
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A. I. Panin 《International journal of quantum chemistry》1985,27(5):501-525
A new set of generators of the operator algebra over the electronic Fock space is introduced. It is shown that with this set of generators the “basis” Lie algebra can be associated and that the operator algebra of the Fock space is the homomorphic image of the corresponding universal enveloping algebra. The algebraic structure revealed is used for deriving the reduction formulas for the elements of the simplest spin tensor operators between the Gelfand states. 相似文献
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Xian Zhao Daren Guan Xizhang Yi Guibao Xu Minhua Jiang 《International journal of quantum chemistry》2003,93(5):335-343
A dynamic Lie algebraic (DLA) formulation is applied to the study of nonlinear optical properties of the substituted benzenes. We have described the generation of the dynamic Lie algebra for the model Hamiltonian used in the present study. In terms of these elements of the dynamic algebra we express the evolution operator as a function of the group parameters, which can be determined by means of solving a system of coupled nonlinear differential equations. Thus, in terms of the density matrix operator formalism in statistical mechanics we obtain the statistical averages of the electric polarization and then derive readily an expression for the hyperpolarizability of the paradisubstituted benzenes. Comparisons with experimental observations and other quantum calculations of the hyperpolarizabilities for the paradisubstituted benzenes are made qualitatively and quantitatively. These results imply that the DLA method appears useful in describing the nonlinear optical phenomena in the substituted benzene molecules. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 93: 335–343, 2003 相似文献
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Daren Guan Xizhang Yi Shiliang Ding Benhui Yang 《International journal of quantum chemistry》1997,63(5):981-989
The Lie algebraic approach of Alhassid and Levine [Phys. Rev. A 18 , 89 (1978)] is applied to the molecule–surface scattering. Specially, the diffractionally and rotationally inelastic scattering of a diatomic molecule from a solid surface is dealt with. Within the framework of the close-coupling method, we construct a Hamiltonian for the scattering system and use it to generate a dynamical algebra h6. By solving equations of motion for the group parameters, the scattering wave functions near the surface are obtained. Computed transition probabilities of diffractively and rotationally inelastic scattering of H2 from LiF(001) surface with the use of Lie algebraic method are seen to agree well with the coupled-channel calculations. The Lie algebraic method thus appears to have a wide range of validity for describing the dynamics of gas–surface scattering. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 981–989, 1997 相似文献
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《Fluid Phase Equilibria》2005,227(2):165-176
In the present work an extended UNIFAC group contribution model is used to calculate activity coefficients in solutions containing alcohols, water, carboxylic acids, esters, alkanes and aromatic hydrocarbons. The limiting expressions for the association contribution to the activity coefficients at infinite dilution are presented and discussed. A new set of interaction parameters between associating and non-associating functional groups is reported. This set of parameters is applied in the association model to predict vapor–liquid, liquid–liquid equilibrium and infinite dilution activity coefficients. 相似文献
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The dynamical Lie algebraic approach developed by Alhassid and Levine combined with intermediate picture is applied to the study of translational–vibrational energy transfer in the collinear collision between an atom and an anharmonic oscillator. We find that the presence of the anharmonic terms indeed has an effect on the vibrational probabilities of the oscillator. The computed probabilities are in good agreement with those obtained using exact quantum method. It is shown that the approach of dynamical Lie algebra combining with intermediate picture is reasonable in the treating of atom–anharmonic oscillator scattering. 相似文献