共查询到17条相似文献，搜索用时 250 毫秒
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介绍了从单Hartree-Fock行列式出发计算电子相关能的一种普遍方法，即在组态系数中引入二次项，用修改后的组态相互作用理论方程，计算所得的总能量仍具有大小一致性。当采用截断为单和双取代的组态空间，得到这套易于处理的二次方程被称之为QCISD法。还讨论了QCISD法和耦合簇理论之间的关系、概述了增加三级取代校正的一种简化方法QCISD(T)。 相似文献
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分子静电势密度泛函计算方法 总被引：1，自引：0，他引：1
王东来 《鞍山师范学院学报》2002,4(1):61-64
运用多种密度泛函理论(DFT)方法和从头算(ab initio)方法,研究了具有代表性的一系列分子的静电势,选择 QCISD计算出的分子静电势为标准静电势.通过比较多种DFT法和QCISD从头算,以及它们之间的均方根偏差,结果表明B3LYP-DFT法与QCISD-abinitio法计算结果较吻合,暗示了B3LYP-DFT法在得到分子静电势时是一个有用的工具,尤其对于从头计算难以进行研究的大分子体系. 相似文献
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韩晓琴 《商丘师范学院学报》2012,(3):51-55
基于Gaussian09程序包,选用单双取代的二次组态相互作用(QCISD)方法,配有多种基组,对BHn(n=0,+1)分子离子基态进行了几何优化,对BH和BH+分别选用6-311++G(3df,3pd)和6-311++G(df)基组,对其进行了频率计算和单点能扫描计算.用最小二乘法拟合得到了BHn(n=0,+1)分子离子基态的Murrell-Sorbie势能函数.与实验及理论结果比较表明,本文对BHn(n=0,+1)分子离子基态光谱常数(Be,αe,ωe,ωeχe)的计算结果达到了很高的精度.文章还首次给出BH+离子基态的势能函数及光谱参数(Be,αe,ωe,ωeχe)的理论数据,为BH+离子的进一步研究提供重要的参考. 相似文献
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利用原子分子反应静力学原理,推导出了BF分子第一激发三重态的合理离解极限;使用QCISD和QCISD（T）方法,在6-311G（3df,3pd）、6-311＋＋G（3df,3pd）和cc-PVQZ基组下,对BF分子第一激发三重态的平衡结构、谐振频率和离解能进行了优化计算,应用QCISD（T）/6-311G（3df,3pd）对BF分子第一激发三重态进行了单点能扫描,并将扫描结果用最小二乘法拟合Murrell-Sorbie势能函数.由拟合得到的势能函数,计算了与第一激发三重态（A3∏）相应的光谱常数（Be、αe、ωe和ωeχe）,计算结果与实验符合得很好. 相似文献
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李媛 《商丘师范学院学报》2013,(9):41-44
采用Gaussian09软件,选用密度泛函的B3LYP方法及组态相互作用的CCSD和QCISD方法,配有多种基组对SO分子基态进行几何优化,选出B3LYP/6-311＋G（2df）方法,进行谐振频率和单点能扫描计算,利用此数据拟合了SO分子的M-S势能函数,其拟合曲线与单点势能值符合很好。本文计算得到的核间距R、光谱常数B e ,αe ,ωe ,ωeχe的结果与文献值、实验值比较达到了更高的精度,并首次计算出了力常数f2,f3,f4,这些结果可为三原子分子及动力学的研究提供有力的理论依据。 相似文献
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黄元乔 《湖北第二师范学院学报》2008,25(8):26-28
合成标题配合物K3[Cr（NCS）6].4H2O并测定其在水溶液中的电子光谱。用RHF-SCF-PM3方法进行了几何优化,研究了配合物基态和激发态组态的电子结构。由ZINDO/S方法的组态相互作用（CI）计算给出了理论光谱,计算结果与实测谱吻合较好。 相似文献
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合成标题配合物K3[Cr（NCS）6].4H2O并测定其在水溶液中的电子光谱。用RHF-SCF-PM3方法进行了几何优化,研究了配合物基态和激发态组态的电子结构。由ZINDO/S方法的组态相互作用（CI）计算给出了理论光谱,计算结果与实测谱吻合较好。 相似文献
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通过二次组态相互作用方法 QCISD,选用CC-PVTZ基组对H2,HF分子进行结构优化,分别选用Morse函数、Rydberg函数、赝高斯函数、Murrell-Sorbie函数、Hulbret-Hirschfelder函数对H2,HF基态分子进行研究,利用最小二乘法拟合,得到势能函数解析表达式,导出力常数(f2,f3,f4)和光谱常数(ωe,Be,αe,ωe,χe),结果表明:用Murrell-Sorbie函数计算出的f2,f3,f4与(ωe,Be,αe,ωe,χe)与实验数据非常吻合,H2,HF基态分子结构及势能函数可用Murrell-Sorbie函数正确表达。 相似文献
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A modified Lindstedt-Poincaré(LP) method for obtaining the resonance periodic solutions of nonlinear non-autonomous vibration systems is proposed in this paper. In the modified method, nonlinear non-autonomous equations are converted into a group of linear ordinary differential equations by introducing a set of simple transformations.An approximate resonance solution for the original equation can then be obtained. The periodic solutions of primary, super-harmonic, sub-harmonic, zero-frequency and combination resonances can be solved effectively using the modified method. Some examples, such as damped cubic nonlinear systems under single and double frequency excitation,and damped quadratic nonlinear systems under double frequency excitation, are given to illustrate its convenience and effectiveness. Using the modified LP method, the first-order approximate solutions for each equation are obtained. By comparison, the modified method proposed in this paper produces the same results as the method of multiple scales. 相似文献
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宋占奎 《西安文理学院学报》2007,10(2):62-64
由命题和定义,通过实例,首先用待定系数法给出了常态二次曲线方程的确定法;然后按二次曲线的射影定义给出了常态二次曲线方程的另一种确定法;再利用二次曲线束的概念求得了变态二次曲线和常态二次曲线的方程;最后求曲线束中的降秩二次曲线,令其系数行列式为零,则给出了二次曲线方程组的解法. 相似文献
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代数Riccati方程在优化控制理论中具有十分重要的作用.结合了二次方程的牛顿迭代法与Lya-punov方程的自由参数轮转方向迭代法,提出了一种求代数Riccati方程数值解的一种新方法,并给出了算法的收敛性证明.最后,给出了具体的数值算例. 相似文献
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The Kirchhoff thin elastic rod models are always the important basis to explore the configuration mechanism of the flexible structures in both the macroscopic and microscopic scale. As a continuum model of DNA, a thin elastic rod subjected to interfacial interactions is used to investigate the helical equilibrium configuration of DNA in salt solution. In this paper, the Kirchhoff’s equations in the presence of interfacial traction and the free energy density functions of different configurations are studied. The transition formula of the free energy between B-DNA and ZDNA is obtained, and the results show that the free energy of the transition is mainly determined by the salt concentration, which agrees well with the experimental data. 相似文献
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通过惩罚估计方程,对响应变量随机缺失下的线性回归模型,给出了一个变量选择方法,并结合局部二次逼近,得到了一个迭代算法,证明了此变量选择方法是相合的并且所得估计达到最优的参数收敛速度,最后通过数据模拟研究了此方法的有限样本性质. 相似文献
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T. R. Mukundan 《Resonance》2010,15(4):347-350
The exact solution of polynomial equations has long been an area of interest. Students are familiar with the solution of linear
and quadratic equations, but when they move to cubic and quartic equations, they find that the solution involves a non-intuitive
transformation. Cardan’s method of solving the cubic equation is well known (see [1] and [2]; see also [3] for a geometrical
interpretation of the method). This article suggests a different and simpler formulation to solve cubic equations. 相似文献
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In this paper, a nonlinear mathematical model for analyzing dynamical response to the large deformation of piles with initial displacements is firstly established with the arc-coordinate, and it is a set of nonlinear integral-differential equations, in which, the Winkeler model is used to simulate the resistance of the soil to the pile. Secondly, a set of new auxiliary functions are introduced. The differential-integral equations are transformed into a set of nonlinear differential equations,and the differential quadrature method (DQM) and the finite difference method (FDM) are applied to discretize the set of nonlinear equations in the spatial and time domains, respectively. Then, the Newton-Raphson method is used to solve the set of discretization algebraic equations at each time step. Finally, numerical examples are presented, and the dynamical responses to the deformation of piles, including configuration, bending moment and shear force, are graphically illuminated. In calculation, two types of initial displacements and dynamical loads are applied, and the effects of parameters on the dynamical responses of piles are analyzed in detail. 相似文献