Structural Instability in Polyacene : A Projector Quantum Monte Carlo Study

We have studied polyacene within the Hubbard model to explore the effect of electron correlations on the Peierls' instability in a system marginally away from one-dimension. We employ the projector quantum Monte Carlo method to obtain ground state estimates of the energy and various correlation functions. We find strong similarities between polyacene and polyacetylene which can be rationalized from the real-space valence-bond arguments of Mazumdar and Dixit. Electron correlations tend to enhance the Peierls' instability in polyacene. This enhancement appears to attain a maximum at $U/t \sim 3.0$ and the maximum shifts to larger values when the alternation parameter is increased. The system shows no tendency to destroy the imposed bond-alternation pattern, as evidenced by the bond-bond correlations. The cis- distortion is seen to be favoured over the trans- distortion. The spin-spin correlations show that undistorted polyacene is susceptible to a SDW distortion for large interaction strength. The charge-charge correlations indicate the absence of a CDW distortion for the parameters studied.Comment: 13 pages, 10 figures available on reques

Anomalous diffusion in the dynamics of complex processes

Anomalous diffusion, process in which the mean-squared displacement of system states is a non-linear function of time, is usually identified in real stochastic processes by comparing experimental and theoretical displacements at relatively small time intervals. This paper proposes an interpolation expression for the identification of anomalous diffusion in complex signals for the cases when the dynamics of the system under study reaches a steady state (large time intervals). This interpolation expression uses the chaotic difference moment (transient structural function) of the second order as an average characteristic of displacements. A general procedure for identifying anomalous diffusion and calculating its parameters in real stochastic signals, which includes the removal of the regular (low-frequency) components from the source signal and the fitting of the chaotic part of the experimental difference moment of the second order to the interpolation expression, is presented. The procedure was applied to the analysis of the dynamics of magnetoencephalograms, blinking fluorescence of quantum dots, and X-ray emission from accreting objects. For all three applications, the interpolation was able to adequately describe the chaotic part of the experimental difference moment, which implies that anomalous diffusion manifests itself in these natural signals. The results of this study make it possible to broaden the range of complex natural processes in which anomalous diffusion can be identified. The relation between the interpolation expression and a diffusion model, which is derived in the paper, allows one to simulate the chaotic processes in the open complex systems with anomalous diffusion.Comment: 47 pages, 15 figures; Submitted to Physical Review

-I Institute ofPhysical Chemistry, 103064, Moscow, K 64, -ul Ob. ukha

A model explaining the nature of ferromagnetic exchange in organometallic charge-transfer molecular stacks is presented. It arises because of both the weak delocalization of unpaired electrons occupying the acceptor sites and the ferromagnetic exchange interaction between slightly delocalized acceptor electrons and perfectly localized ones in the d orbitals of the donor sites. It is shown that both the ground state of the system and the low-energy excitations can be described (in line with Anderson s theory of exchange in insulators) with use of a one-dimensional Heisenberg spin Hamiltonian with ferromagnetic nearest-neighbor interactions. Theoretical estimates of the effective exchange parameter of the Heisenberg Hamiltonian agree with those obtained from experimental data on magnetic susceptibility and speci6c heat

PEIERLS INSTABILITY AND VIBRATIONAL SPECTRA OF POLYACETYLENE

No abstract availabl