Large scale numerical investigation of excited states in poly(phenylene)

A density matrix renormalisation group scheme is developed, allowing for the first time essentially exact numerical solutions for the important excited states of a realistic semi-empirical model for oligo-phenylenes. By monitoring the evolution of the energies with chain length and comparing them to the experimental absorption peaks of oligomers and thin films, we assign the four characteristic absorption peaks of phenyl-based polymers. We also determine the position and nature of the nonlinear optical states in this model.Comment: RevTeX, 10 pages, 4 eps figures included using eps

Chemical markers for rumen methanogens and methanogenesis

Peer reviewedPublisher PD

The low-lying excitations of polydiacetylene

The Pariser-Parr-Pople Hamiltonian is used to calculate and identify the nature of the low-lying vertical transition energies of polydiacetylene. The model is solved using the density matrix renormalisation group method for a fixed acetylenic geometry for chains of up to 102 atoms. The non-linear optical properties of polydiacetylene are considered, which are determined by the third-order susceptibility. The experimental 1Bu data of Giesa and Schultz are used as the geometric model for the calculation. For short chains, the calculated E(1Bu) agrees with the experimental value, within solvation effects (ca. 0.3 eV). The charge gap is used to characterise bound and unbound states. The nBu is above the charge gap and hence a continuum state; the 1Bu, 2Ag and mAg are not and hence are bound excitons. For large chain lengths, the nBu tends towards the charge gap as expected, strongly suggesting that the nBu is the conduction band edge. The conduction band edge for PDA is agreed in the literature to be ca. 3.0 eV. Accounting for the strong polarisation effects of the medium and polaron formation gives our calculated E(nBu) ca. 3.6 eV, with an exciton binding energy of ca. 1.0 eV. The 2Ag state is found to be above the 1Bu, which does not agree with relaxed transition experimental data. However, this could be resolved by including explicit lattice relaxation in the Pariser- Parr-Pople-Peierls model. Particle-hole separation data further suggest that the 1Bu, 2Ag and mAg are bound excitons, and that the nBu is an unbound exciton.Comment: LaTeX, 23 pages, 4 postscript tables and 8 postscript figure

Theory of excited state absorptions in phenylene-based π\pi-conjugated polymers

Within a rigid-band correlated electron model for oligomers of poly-(paraphenylene) (PPP) and poly-(paraphenylenevinylene) (PPV), we show that there exist two fundamentally different classes of two-photon A$_g$ states in these systems to which photoinduced absorption (PA) can occur. At relatively lower energies there occur A$_g$ states which are superpositions of one electron - one hole (1e--1h) and two electron -- two hole (2e--2h) excitations, that are both comprised of the highest delocalized valence band and the lowest delocalized conduction band states only. The dominant PA is to one specific member of this class of states (the mA$_g$). In addition to the above class of A$_g$ states, PA can also occur to a higher energy kA$_g$ state whose 2e--2h component is {\em different} and has significant contributions from excitations involving both delocalized and localized bands. Our calculated scaled energies of the mA$_g$ and the kA$_g$ agree reasonably well to the experimentally observed low and high energy PAs in PPV. The calculated relative intensities of the two PAs are also in qualitative agreement with experiment. In the case of ladder-type PPP and its oligomers, we predict from our theoretical work a new intense PA at an energy considerably lower than the region where PA have been observed currently. Based on earlier work that showed that efficient charge--carrier generation occurs upon excitation to odd--parity states that involve both delocalized and localized bands, we speculate that it is the characteristic electronic nature of the kA$_g$ that leads to charge generation subsequent to excitation to this state, as found experimentally.Comment: Revtex4 style, 2 figures inserted in the text, three tables, 10 page

Frame Theory for Signal Processing in Psychoacoustics

This review chapter aims to strengthen the link between frame theory and signal processing tasks in psychoacoustics. On the one side, the basic concepts of frame theory are presented and some proofs are provided to explain those concepts in some detail. The goal is to reveal to hearing scientists how this mathematical theory could be relevant for their research. In particular, we focus on frame theory in a filter bank approach, which is probably the most relevant view-point for audio signal processing. On the other side, basic psychoacoustic concepts are presented to stimulate mathematicians to apply their knowledge in this field

Safety and efficacy of l-tryptophan produced by fermentation with Escherichia coli KCCM 80135 for all animal species

Following a request from the European Commission, the Panel on Additives and Products or Substances used in Animal Feed (FEEDAP) was asked to deliver a scientific opinion on l-tryptophan produced by fermentation using Escherichia coli KCCM 80135 when used as a nutritional additive in feed and water for drinking for all animal species. The production strain and its recombinant DNA were not detected in the additive. l-Tryptophan produced by fermentation with E. coli KCCM 80135 does not raise any safety concern with regard to the genetic modification of the production strain. The use of l-tryptophan produced using E. coli KCCM 80135 in supplementing feed to compensate for tryptophan deficiency in feedingstuffs is safe for non-ruminant target species. Using unprotected forms of tryptophan in ruminants can be a risk. The use of l-tryptophan produced by fermentation using E. coli KCCM 80135 in animal nutrition presents no safety concerns to consumers of animal products. l-Tryptophan produced by E. coli KCCM 80135 is not toxic by inhalation. The additive is not an irritant to skin and eyes, and it is not a skin sensitiser. The additive under assessment is considered safe for the environment. It is regarded as an effective source of the amino acid l-tryptophan for all non-ruminant species. If the additive l-tryptophan is intended for use in ruminants, it should be protected from ruminal degradation

Depositional setting, provenance and tectonic-volcanic setting of Eocene-Recent deep-sea sediments of the oceanic Izu-Bonin forearc, NW Pacific (IODP Expedition 352)

New biostratigraphical, geochemical, and magnetic evidence is synthesized with IODP Expedition 352 shipboard results to understand the sedimentary and tectono-magmatic development of the Izu–Bonin outer forearc region. The oceanic basement of the Izu–Bonin forearc was created by supra-subduction zone seafloor spreading during early Eocene (c. 50–51 Ma). Seafloor spreading created an irregular seafloor topography on which talus locally accumulated. Oxide-rich sediments accumulated above the igneous basement by mixing of hydrothermal and pelagic sediment. Basaltic volcanism was followed by a hiatus of up to 15 million years as a result of topographic isolation or sediment bypassing. Variably tuffaceous deep-sea sediments were deposited during Oligocene to early Miocene and from mid-Miocene to Pleistocene. The sediments ponded into extensional fault-controlled basins, whereas condensed sediments accumulated on a local basement high. Oligocene nannofossil ooze accumulated together with felsic tuff that was mainly derived from the nearby Izu–Bonin arc. Accumulation of radiolarian-bearing mud, silty clay, and hydrogenous metal oxides beneath the carbonate compensation depth (CCD) characterized the early Miocene, followed by middle Miocene–Pleistocene increased carbonate preservation, deepened CCD and tephra input from both the oceanic Izu–Bonin arc and the continental margin Honshu arc. The Izu–Bonin forearc basement formed in a near-equatorial setting, with late Mesozoic arc remnants to the west. Subduction-initiation magmatism is likely to have taken place near a pre-existing continent–oceanic crust boundary. The Izu–Bonin arc migrated northward and clockwise to collide with Honshu by early Miocene, strongly influencing regional sedimentation

Accounting for International War: The State of the Discipline

In studies of war it is important to observe that the processes leading to so frequent an event as conflict are not necessarily those that lead to so infrequent an event as war. Also, many models fail to recognize that a phenomenon irregularly distributed in time and space, such as war, cannot be explained on the basis of relatively invariant phenomena. Much research on periodicity in the occurrence of war has yielded little result, suggesting that the direction should now be to focus on such variables as diffusion and contagion. Structural variables, such as bipolarity, show contradictory results with some clear inter-century differences. Bipolarity, some results suggest, might have different effects on different social entities. A considerable number of studies analysing dyadic variables show a clear connection between equal capabilities among contending nations and escalation of conflict into war. Finally, research into national attributes often points to strength and geographical location as important variables. In general, the article concludes, there is room for modest optimism, as research into the question of war is no longer moving in non-cumulative circles. Systematic research is producing results and there is even a discernible tendency of convergence, in spite of a great diversity in theoretical orientations.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/69148/2/10.1177_002234338101800101.pd