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201.
Hiroshi Tatewaki Tomohiro Hashimoto Kimihiko Hirao 《Theoretical chemistry accounts》1997,98(2-3):71-74
Using optimal exponents for B through Ne given by Dunning and those for Al through Ar by Woon and Dunning, d-type contracted polarization functions (2d/1d), (3d/1d), and (3d/2d) are generated from natural orbitals of atomic single and double excitation configuration interaction (SDCI) calculations,
where the numbers before and after the slash are those of the primitive and contracted Gaussian type functions. The resulting
contracted functions are tested on N2 and P2 molecules by self-consistent field and SDCI calculations, which clarify characteristics of the present polarization functions.
Received: 5 June 1997 / Accepted: 20 August 1997 相似文献
202.
Summary Adsorption properties of activated carbon cloth were investigated by gas-solid chromatography. Retention of several organic
compounds was measured in the temperature range from 200 to 250°C. The gas/solid distribution coefficients and the related
thermodynamic function of adsorption at zero surface coverage were determined. The obtained experimental data were used to
explain the adsorbent-adsorbate interaction. 相似文献
203.
J. Hyslop 《Theoretical chemistry accounts》1973,31(3):189-194
An account is given of the use of Gaussian quadrature product formulae in the evaluation of certain six-dimensional, two-centre integrals involving one-electron Green's functions. These integrals occur in a new molecular variational principle recently proposed by Hall, Hyslop and Rees [1] from which an approximate energy may be derived which can be shown to be at least as good as that obtained from the Rayleigh-Ritz principle. Reductions in computing time are realized by removing certain singularities using a subtraction technique and also by using an empirically determined Richardson-type extrapolation formula.This paper was presented during the session on numerical integration methods for molecules of the 1970 Quantum Theory Conference in Nottingham. It has been revised in the light of the interesting discussion which followed. 相似文献
204.
《Thermochimica Acta》2003,401(2):169-173
The heat capacity and the heat content of gallium nitride were measured by calvet calorimetry (320-570 K) and by drop calorimetry (670-1270 K), respectively. The temperature dependence of the heat capacity in the form Cpm=49.552+5.440×10−3T−2.190×106T−2+2.460×108T−3 was derived by the least squares method. Furthermore, thermodynamic functions calculated on the basis of our experimental results and literature data on the molar entropy and the heat of formation of GaN are given. 相似文献
205.
《Operations Research Letters》2022,50(1):1-7
Fisher linear discriminant analysis is a well-known technique for dimensionality reduction and classification. The method was first formulated in 1936 by Fisher. In this paper we concentrate on three different formulations of the multi-dimensional problem. We provide a mathematical explanation why two of the formulations are equivalent and prove that this equivalency can be extended to a broader class of objective functions. The second contribution is a rate of convergence of a fixed point method for solving the third model. 相似文献
206.
207.
Jean Saint Raymond 《Rendiconti del Circolo Matematico di Palermo》1995,44(1):162-168
Let (T, ℐ, μ) be a σ-finite atomless measure space,p∈[1,∞),E a real Banach space andf a measurable function:E xT→ℝ. We denote byF the functionalF:
and byDom(F) its domain, it is the set {uεL
p(T,E):ū(t)=f(u),t)εL
1(T)}, and we prove that the sublevelsS(λ)={u:F(u)≤λ} are all connected in the subspaceDom(F) of the Banach spaceL
p(T, E). 相似文献
208.
K. C. Kiwiel 《Applied Mathematics and Optimization》1995,32(3):235-254
Letf: n (–, ] be a convex polyhedral function. We show that if any standard active set method for quadratic programming (QP) findsx(t)= arg min
x
¦x¦2/2+t
f(x) for somet> 0, then its final working set defines a simple equality QP subproblem, whose Lagrange multiplier can be used both for testing ift is large enough forx(t) to coincide with the normal minimizer off, and for increasingt otherwise. The QP subproblem may easily be solved via the matrix factorizations used for findingx(t). This opens up the way for efficient implementations. We also give finite methods for computing the whole trajectory {x(t)}
t
0, minimizingf over an ellipsoid, and choosing penalty parameters inL
1QP methods for strictly convex QP.This research was supported by the State Committee for Scientific Research under Grant 8S50502206. 相似文献
209.
Recently, we introduced a class of generalized hypergeometric functionsI
n:(b
q)/α:(a
p) (x, w) by using a difference operator Δ
x,w
, where
. In this paper an attempt has been made to obtain some bilateral generating relations associated withI
n
ga
(x, w). Each result is followed by its applications to the classical orthogonal polynomials. 相似文献
210.
In this paper, we introduce a potential reduction method for harmonically convex programming. We show that, if the objective function and them constraint functions are allk-harmonically convex in the feasible set, then the number of iterations needed to find an -optimal solution is bounded by a polynomial inm, k, and log(1/). The method requires either the optimal objective value of the problem or an upper bound of the harmonic constantk as a working parameter. Moreover, we discuss the relation between the harmonic convexity condition used in this paper and some other convexity and smoothness conditions used in the literature.The authors like to thank Dr. Hans Nieuwenhuis for carefully reading this paper and the anonymous referees for the worthy suggestions. 相似文献