A reaction surface Hamiltonian study of malonaldehyde

We report calculations using a reaction surface Hamiltonian for which the vibrations of a molecule are represented by 3N-8 normal coordinates, Q, and two large amplitude motions, s(1) and s(2). The exact form of the kinetic energy operator is derived in these coordinates. The potential surface is first represented as a quadratic in Q, the coefficients of which depend upon the values of s(1),s(2) and then extended to include up to Q(6) diagonal anharmonic terms. The vibrational energy levels are evaluated by solving the variational secular equations, using a basis of products of Hermite polynomials and appropriate functions of s(1),s(2). Our selected example is malonaldehyde (N=9) and we choose as surface parameters two OH distances of the migrating H in the internal hydrogen transfer. The reaction surface Hamiltonian is ideally suited to the study of the kind of tunneling dynamics present in malonaldehyde. Our results are in good agreement with previous calculations of the zero point tunneling splitting and in general agreement with observed data. Interpretation of our two-dimensional reaction surface states suggests that the OH stretching fundamental is incorrectly assigned in the infrared spectrum. This mode appears at a much lower frequency in our calculations due to substantial transition state character. (c) 2006 American Institute of Physics.

Comparison of the computational cost of a Monte Carlo and deterministic algorithm for computing bilinear forms of matrix powers

In this paper we consider bilinear forms of matrix polynomials and show that these polynomials can be used to construct solutions for the problems of solving systems of linear algebraic equations, matrix inversion and finding extremal eigenvalues. An almost Optimal Monte Carlo (MAO) algorithm for computing bilinear forms of matrix polynomials is presented. Results for the computational costs of a balanced algorithm for computing the bilinear form of a matrix power is presented, i.e., an algorithm for which probability and systematic errors are of the same order, and this is compared with the computational cost for a corresponding deterministic method.

Simplified parameter adaptive control

A simple parameter adaptive controller design methodology is introduced in which steady-state servo tracking properties provide the major control objective. This is achieved without cancellation of process zeros and hence the underlying design can be applied to non-minimum phase systems. As with other self-tuning algorithms, the design (user specified) polynomials of the proposed algorithm define the performance capabilities of the resulting controller. However, with the appropriate definition of these polynomials, the synthesis technique can be shown to admit different adaptive control strategies, e.g. self-tuning PID and self-tuning pole-placement controllers. The algorithm can therefore be thought of as an embodiment of other self-tuning design techniques. The performances of some of the resulting controllers are illustrated using simulation examples and the on-line application to an experimental apparatus.

Wave trapping in a two-dimensional sound-soft or sound-hard acoustic waveguide of slowly-varying width

In this paper we derive novel approximations to trapped waves in a two-dimensional acoustic waveguide whose walls vary slowly along the guide, and at which either Dirichlet (sound-soft) or Neumann (sound-hard) conditions are imposed. The guide contains a single smoothly bulging region of arbitrary amplitude, but is otherwise straight, and the modes are trapped within this localised increase in width. Using a similar approach to that in Rienstra (2003), a WKBJ-type expansion yields an approximate expression for the modes which can be present, which display either propagating or evanescent behaviour; matched asymptotic expansions are then used to derive connection formulae which bridge the gap across the cut-off between propagating and evanescent solutions in a tapering waveguide. A uniform expansion is then determined, and it is shown that appropriate zeros of this expansion correspond to trapped mode wavenumbers; the trapped modes themselves are then approximated by the uniform expansion. Numerical results determined via a standard iterative method are then compared to results of the full linear problem calculated using a spectral method, and the two are shown to be in excellent agreement, even when $\epsilon$, the parameter characterising the slow variations of the guide’s walls, is relatively large.

On the structure of infinity-harmonic maps

Let H ∈ C 2(ℝ N×n ), H ≥ 0. The PDE system arises as the Euler-Lagrange PDE of vectorial variational problems for the functional E ∞(u, Ω) = ‖H(Du)‖ L ∞(Ω) defined on maps u: Ω ⊆ ℝ n → ℝ N . (1) first appeared in the author's recent work. The scalar case though has a long history initiated by Aronsson. Herein we study the solutions of (1) with emphasis on the case of n = 2 ≤ N with H the Euclidean norm on ℝ N×n , which we call the “∞-Laplacian”. By establishing a rigidity theorem for rank-one maps of independent interest, we analyse a phenomenon of separation of the solutions to phases with qualitatively different behaviour. As a corollary, we extend to N ≥ 2 the Aronsson-Evans-Yu theorem regarding non existence of zeros of |Du| and prove a maximum principle. We further characterise all H for which (1) is elliptic and also study the initial value problem for the ODE system arising for n = 1 but with H(·, u, u′) depending on all the arguments.

The univalent polynomial of Suffridge as a summability kernel

A positive summability trigonometric kernel {K(n)(theta)}(infinity)(n=1) is generated through a sequence of univalent polynomials constructed by Suffridge. We prove that the convolution {K(n) * f} approximates every continuous 2 pi-periodic function f with the rate omega(f, 1/n), where omega(f, delta) denotes the modulus of continuity, and this provides a new proof of the classical Jackson`s theorem. Despite that it turns out that K(n)(theta) coincide with positive cosine polynomials generated by Fejer, our proof differs from others known in the literature.

A full family of multimodal maps on the circle

We exhibit a family of trigonometric polynomials inducing a family of 2m-multimodal maps on the circle which contains all relevant dynamical behavior.

Schur-SzegA composition of entire functions

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

BASIC HYPERGEOMETRIC FUNCTIONS and ORTHOGONAL LAURENT POLYNOMIALS

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

K-bi-Lipschitz equivalence of real function-germs

In this paper we prove that the set of equivalence classes of germs of real polynomials of degree less than or equal to k, with respect to K-bi-Lipschitz equivalence, is finite.

Companion orthogonal polynomials

We give some properties relating the recurrence relations of orthogonal polynomials associated with any two symmetric distributions d phi(1)(x) and d phi(2)(x) such that d phi(2)(x) = (I + kx(2))d phi(1)(x). AS applications of these properties, recurrence relations for many interesting systems of orthogonal polynomials are obtained.

On the Milnor fibre and L numbers of semi-weighted homogeneous arrangements

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

A refinement of the gauss-lucas theorem

The classical Gauss-Lucas Theorem states that all the critical points (zeros of the derivative) of a nonconstant polynomial p lie in the convex hull H of the zeros of p. It is proved that, actually, a subdomain of H contains the critical points of p. ©1998 American Mathematical Society.

Nonnegative trigonometric polynomials

An extremal problem for the coefficients of sine polynomials, which are nonnegative in [0,π] , posed and discussed by Rogosinski and Szego is under consideration. An analog of the Fejér-Riesz representation of nonnegative general trigonometric and cosine polynomials is proved for nonnegative sine polynomials. Various extremal sine polynomials for the problem of Rogosinski and Szego are obtained explicitly. Associated cosine polynomials k n (θ) are constructed in such a way that { k n (θ) } are summability kernels. Thus, the L p , pointwise and almost everywhere convergence of the corresponding convolutions, is established. © 2002 Springer-Verlag New York Inc.

Orthogonal polynomials associated with related measures and Sobolev orthogonal polynomials

Connection between two sequences of orthogonal polynomials, where the associated measures are related to each other by a first degree polynomial multiplication (or division), are looked at. The results are applied to obtain information regarding Sobolev orthogonal polynomials associated with certain pairs of measures.