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71.
定域分子轨道在分子体系的化学图象和物理图象之间充当重要的桥梁作用,它的产生依赖于定域化准则,其中最普遍使用的是Foster-Boys和Edmiston-Ruedenberg(E—R)提出的两种定域化准则。这两种定域化准则是等价的,因而结果也是一致的。但对于E—R定域化来说,由于涉及到大量的多中心积分的计算,计算极为费时,因而远不如Foster-Boys定 相似文献
72.
Stephan Alexander Baeurle 《Journal of mathematical chemistry》2003,34(1-2):29-38
The development of theoretical tools for the study of dynamical phenomena of many-particle systems on the quantum level is a fundamental challenge since many decades. A lot of efforts have been invested on Feynman's path integral approach, however, no computationally tractable method for investigating realistic systems could be developed up to now. In this paper we propose an alternative representation of the real-time many-body evolution operator formulated within the framework of the auxiliary field formalism. Our goal is to derive a new auxiliary field functional integral representation, in which the large oscillations of the functional integrand are reduced, in order to render the auxiliary field approach more attractive for real-time computation. This objective is attained using a generalized version of the method of Gaussian equivalent representation of Efimov and Ganbold [Phys. Stat. Sol. 168 (1991) 165], which eliminates the low-order fluctuations of the auxiliary field from the interaction functional. 相似文献
73.
T. Wanjun L. Yuwen Z. Hen W. Zhiyong W. Cunxin 《Journal of Thermal Analysis and Calorimetry》2003,74(1):309-315
A new approximate formula for temperature integral is proposed. The linear dependence of the new fomula on x has been established. Combining this linear dependence and integration-by-parts, new equation for the evaluation of kinetic
parameters has been obtained from the above dependence. The validity of this equation has been tested with data from numerical
calculating. And its deviation from the values calculated by Simpson's numerical integrating was discussed. Compared with
several published approximate formulae, this new one is much superior to all other approximations and is the most suitable
solution for the evaluation of kinetic parameters from TG experiments.
This revised version was published online in August 2006 with corrections to the Cover Date. 相似文献
74.
T. Wanjun L. Yuwen Y. Xil W. Zhiyong W. Cunxin 《Journal of Thermal Analysis and Calorimetry》2005,81(2):347-349
Summary In this paper two approximate formulae have been developed for calculation of the integral òT0Tmexp(-E/RT)dT by using integration-by-parts approaches. They are in the following forms: I(m,T) = (RTm+2)/(E+(m+2)RT)exp(-E/RT) I(m,T) = (RTm+2)/(E+(m+2)(0.00099441E+0.93695599RT)exp(-E/RT) The validity of the two formulae has been confirmed and their accuracies have been tested with data from numerical calculating. In contrast to existing other integral methods, both the present approaches are simply used, accurate, and can be used for arbitrary values of m. 相似文献
75.
This series of papers addresses three interrelated problems: the solution of a variational minimization problem, the solution of integral equations, and the solution of an initial-valued system of integro-differential equations. It will be shown that a large class of minimization problems requires the solution of linear Fredholm integral equations. It has also been shown that the solution of a linear Fredholm integral equation is identical to the solution of a Cauchy system. In this paper, we bypass the Fredholm integral equations and show that the minimization problem directly implies a solution of a Cauchy system. This first paper in the series looks only at quadratic functionals and scalar functions.This research was sponsored by the Air Force Office of Scientific Research, Air Force Systems Command, USAF, under Grant No. AFOSR-77-3383. 相似文献
76.
采用量子化学GAUSSIAN94abinitioUHF方法和STO-3G基组设计一系列三氮宾分子,讨论分子的几何结构和取代基对其磁性的影响,计算结果表明,这些分子都具有铁磁性并有高自旋基态,有效交换积分值随代基的变化而变化,其中一种具有较代的总能量和高的有效交换积分值的分子,可期望被合成。 相似文献
77.
A mathematical framework for translational Brownian motion on hypersurfaces is presented, using an imbedding of the surface and Ito diffusions in the ambient space. This includes a survey of Ito calculus and differential geometry. Computational methods for time correlation functions relevant to spin relaxation studies on curved interfaces are given, and explicit calculations of time correlation functions and order parameters for a Rippled surface are presented. 相似文献
78.
A model of disordered medium is proposed to describe the monolayer adsorption isotherm on heterogeneous surfaces. The model
is based on the premise that adsorption medium consists of separate regions in each of which there is a permanent local equilibrium
constant, the character of the changes of which is determined by the disorder parameter of the medium.
__________
Translated from Teoreticheskaya i éksperimental’naya Khimiya, Vol. 42, No. 3, pp. 189–193, May–June, 2006. 相似文献
79.
80.
In this note we use the method of invariant to calculate the phase space
path integral appearing in our previous article. 相似文献