Polarization functions for the modified m6‐31G basis sets for atoms Ga through Kr

The 2df polarization functions for the modified m6‐31G basis sets of the third‐row atoms Ga through Kr (Int J Quantum Chem, 2007, 107, 3028; Int J. Quantum Chem, 2009, 109, 1158) are proposed. The performances of the m6‐31G, m6‐31G(d,p), and m6‐31G(2df,p) basis sets were examined in molecular calculations carried out by the density functional theory (DFT) method with B3LYP hybrid functional, Møller‐Plesset perturbation theory of the second order (MP2), quadratic configuration interaction method with single and double substitutions and were compared with those for the known 6‐31G basis sets as well as with the other similar 641 and 6‐311G basis sets with and without polarization functions. Obtained results have shown that the performances of the m6‐31G, m6‐31G(d,p), and m6‐31G(2df,p) basis sets are better in comparison with the performances of the known 6‐31G, 6‐31G(d,p) and 6‐31G(2df,p) basis sets. These improvements are mainly reached due to better approximations of different electrons belonging to the different atomic shells in the modified basis sets. Applicability of the modified basis sets in thermochemical calculations is also discussed. © 2013 Wiley Periodicals, Inc.     

New basis sets for the evaluation of interaction‐induced electric properties in hydrogen‐bonded complexes

Interaction‐induced static electric properties, that is, dipole moment, polarizability, and first hyperpolarizability, of the CO? (HF)_n and N₂? (HF)_n, n = 1–9 hydrogen‐bonded complexes are evaluated within the finite field approach using the Hartree–Fock, density functional theory, Møller–Plesset second‐order perturbation theory, and coupled cluster methods, and the LPol‐n (n = ds, dl, fs, fl) basis sets. To compare the performance of the different methods with respect to the increase of the complex size, we consider as model systems linear chains of the complexes. We analyze the results in terms of the many‐body and cooperative effects. © 2012 Wiley Periodicals, Inc.     

Reachable set bounding for nonlinear perturbed time-delay systems: The smallest bound

In this letter, we propose a new approach to obtain the smallest box which bounds all reachable sets of a class of nonlinear time-delay systems with bounded disturbances. A numerical example is studied to illustrate the obtained result.     

Zero sets of bivariate Hermite polynomials

We establish various properties for the zero sets of three families of bivariate Hermite polynomials. Special emphasis is given to those bivariate orthogonal polynomials introduced by Hermite by means of a Rodrigues type formula related to a general positive definite quadratic form. For this family we prove that the zero set of the polynomial of total degree n+m$n+m$ consists of exactly n+m$n+m$ disjoint branches and possesses n+m$n+m$ asymptotes. A natural extension of the notion of interlacing is introduced and it is proved that the zero sets of the family under discussion obey this property. The results show that the properties of the zero sets, considered as affine algebraic curves in R²${\mathbb{R}}^2$, are completely different for the three families analyzed.     

Resonant equations with the Neumann p-Laplacian plus an indefinite potential

We consider a nonlinear Neumann problem driven by the p  -Laplacian plus an indefinite potential and a Carathéodory reaction which at ±∞ is resonant with respect to any nonprincipal variational eigenvalue of the differential operator. Using critical point theory and Morse theory (critical groups), we show that the problem has at least three nontrivial smooth solutions, two of which have constant sign. In the process we prove some results of independent interest concerning the unique continuation property of eigenfunctions and the critical groups at infinity of a C¹$C^1$-functionals.     

Strongly internal sets and generalized smooth functions

Based on a refinement of the notion of internal sets in Colombeau's theory, so-called strongly internal sets, we introduce the space of generalized smooth functions, a maximal extension of Colombeau generalized functions. Generalized smooth functions as morphisms between sets of generalized points form a sub-category of the category of topological spaces. In particular, they can be composed unrestrictedly.     

Moufang sets of mixed type F4

Moufang sets were introduced by Jacques Tits in order to understand isotropic linear algebraic groups of relative rank one, but the notion is more general. We describe a new class of Moufang sets, arising from so‐called mixed groups of type ${\mathsf{F}}_4$ in characteristic 2, obtained as the fixed point set under a suitable involution.     

A characterization of duality through section/projection correspondence in the finite dimensional setting

In this paper, we show that the well-known duality operation in the context of convex bodies in Rn is completely characterized by its property of interchanging sections with projections. Our results are compared to results by Böröczky-Schneider and Artstein-Milman, who showed that in many cases, the property of order reversing is sufficient to determine a duality operation, up to obvious linear modifications. In fact, we provide another result that recovers a known characterization of duality by the property of order reversing, and up to a mild condition, also a characterization of duality by interchanging sections by projections.     

Universality properties of Taylor series inside the domain of holomorphy

It is proven that the Taylor series of functions holomorphic in C_∞?{1} generically have certain universality properties on small sets outside the unit disk. Moreover, it is shown that such sets necessarily are polar sets.     

Algorithm for determining pure pointedness of self-affine tilings

Overlap coincidence in a self-affine tiling in Rd is equivalent to pure point dynamical spectrum of the tiling dynamical system. We interpret the overlap coincidence in the setting of substitution Delone set in Rd and find an efficient algorithm to check the pure point dynamical spectrum. This algorithm is easy to implement into a computer program. We give the program and apply it to several examples. In the course of the proof of the algorithm, we show a variant of the conjecture of Urbański (Solomyak (2006) [40]) on the Hausdorff dimension of the boundaries of fractal tiles.