Stability Analysis of Turing Patterns Generated by the Schnakenberg Model

We consider the following Schnakenberg model on the interval (−1, 1): ut = D1u − u + vu2 in (−1, 1), vt = D2v + B − vu2 in (−1, 1), u (−1) = u (1) = v (−1) = v (1) = 0, where D1 > 0, D2 > 0, B>0. We rigorously show that the stability of symmetric N−peaked steady-states can be reduced to computing two matrices in terms of the diffusion coefficients D1,D2 and the number N of peaks. These matrices and their spectra are calculated explicitly and sharp conditions for linear stability are derived. The results are verified by some numerical simulations

Heats of formation of perchloric acid, HClO4_4, and perchloric anhydride, Cl2_2O7_7. Probing the limits of W1 and W2 theory

The heats of formation of HClO$_4$ and Cl$_2$O$_7$ have been determined to chemical accuracy for the first time by means of W1 and W2 theory. These molecules exhibit particularly severe degrees of inner polarization, and as such obtaining a basis-set limit SCF component to the total atomization energy becomes a challenge. (Adding high-exponent $d$ functions to a standard $spd$ basis set has an effect on the order of 100 kcal/mol for Cl$_2$O$_7$.) Wilson's aug-cc-pV(n+d)Z basis sets represent a dramatic improvement over the standard aug-cc-pVnZ basis sets, while the aug-cc-pVnZ+2d1f sequence converges still more rapidly. Jensen's polarization consistent basis sets still require additional high-exponent $d$ functions: for smooth convergence we suggest the \{aug-pc1+3d,aug-pc2+2d,aug-pc3+d,aug-pc4\} sequence. The role of the tight $d$ functions is shown to be an improved description of the Cl (3d) Rydberg orbital, enhancing its ability to receive back-bonding from the oxygen lone pairs. In problematic cases like this (or indeed in general), a single SCF/aug-cc-pV6Z+2d1f calculation may be preferable over empirically motivated extrapolations. Our best estimate heats of formation are $\Delta H^\circ_{f,298}[$HClO$_4$(g)$]=-0.6\pm$1 kcal/mol and $\Delta H^\circ_{f,298}[$Cl$_2$O$_7$(g)$]=65.9\pm$2 kcal/mol, the largest source of uncertainty being our inability to account for post-CCSD(T) correlation effects. While G2 and G3 theory have fairly large errors, G3X theory reproduces both values to within 2 kcal/mol.Comment: J. Mol. Struct. (THEOCHEM), in press (WATOC'05 special issue

Long-range three-body atom-diatom potential for doublet Li3{}_3

An accurate long-range {\em ab initio} potential energy surface has been calculated for the ground state ${}^2A'$ lithium trimer in the frozen diatom approximation using all electron RCCSD(T). The {\em ab initio} energies are corrected for basis set superposition error and extrapolated to the complete basis limit. Molecular van der Waals dispersion coefficients and three-body dispersion damping terms for the atom-diatomic dissociation limit are presented from a linear least squares fit and shown to be an essentially exact representation of the {\em ab initio} surface at large range

Mesa-type patterns in the one-dimensional Brusselator and their stability

The Brusselator is a generic reaction-diffusion model for a tri-molecular chemical reaction. We consider the case when the input and output reactions are slow. In this limit, we show the existence of $K$-periodic, spatially bi-stable structures, \emph{mesas}, and study their stability. Using singular perturbation techniques, we find a threshold for the stability of $K$ mesas. This threshold occurs in the regime where the exponentially small tails of the localized structures start to interact. By comparing our results with Turing analysis, we show that in the generic case, a Turing instability is followed by a slow coarsening process whereby logarithmically many mesas are annihilated before the system reaches a steady equilibrium state. We also study a ``breather''-type instability of a mesa, which occurs due to a Hopf bifurcation. Full numerical simulations are shown to confirm the analytical results.Comment: to appear, Physica

The Gierer-Meinhardt system on a compact two-dimensional Riemannian Manifold: Interaction of Gaussian curvature and Green's function

In this paper, we rigorously prove the existence and stability of single-peaked patterns for the singularly perturbed Gierer-Meinhardt system on a compact two-dimensional Riemannian manifold without boundary which are far from spatial homogeneity. Throughout the paper we assume that the activator diffusivity is small enough. We show that for a threshold ratio of the activator diffusivity and the inhibitor diffusivity, the Gaussian curvature and the Green's function interact. A convex combination of the Gaussian curvature and the Green's function together with their derivatives are linked to the peak locations and the o(1) eigenvalues. A nonlocal eigenvalue problem (NLEP) determines the O(1) eigenvalues which all have negative part in this case.RGC of Hong Kon

Potential energy surface of the 2A' Li2+Li doublet ground state

The lowest doublet electronic state for the lithium trimer (2A') is calculated for use in three-body scattering calculations using the valence electron FCI method with atomic cores represented using an effective core potential. It is shown that an accurate description of core-valence correlation is necessary for accurate calculations of molecular bond lengths, frequencies and dissociation energies. Interpolation between 2A' ab initio surface data points in a sparse grid is done using the global interpolant moving least squares method with a smooth radial data cutoff function included in the fitting weights and bivariate polynomials as a basis set. The Jahn-Teller splitting of the 2E' surface into the 2A1 and 2B2 states is investigated using a combination of both CASSCF and FCI levels of theory. Additionally, preliminary calculations of the 2A'' surface are also presented using second order spin restricted open-shell Moller-Plesset perturbation theory.Comment: 7 pages, 5 figure

Core repulsion effects in alkali trimers

The present paper is related to a talk presented during the Symposium on Coherent Control and Ultracold Chemistry held during the Sixth Congress of the International Society for Theoretical Chemical Physics (ISTCP-VI, July 2008). The talk was entitled "Electronic structure properties of alkali dimers and trimers. Prospects for alignment of ultracold molecules". Here we report on the electrostatic repulsion forces of the ionic cores at short separation, involved when the potential energy surfaces of alkali trimers are calculated with a quantum chemistry approach based on effective large-core potentials for ionic core description. We demonstrate that such forces in the triatomic molecule can be obtained as the sum of three pairwise terms. We illustrate our results on the lowest electronic states of Cs$_3$, which are computed for the first time within a full configuration interaction based on a large Gaussian basis set. As a preliminary section, we also propose a brief introduction about the importance of alkali trimer systems in the context of cold and ultracold molecules