SCOZA for Monolayer Films

We show the way in which the self-consistent Ornstein-Zernike approach (SCOZA) to obtaining structure factors and thermodynamics for Hamiltonian models can best be applied to two-dimensional systems such as thin films. We use the nearest-neighbor lattice gas on a square lattice as an illustrative example.Comment: 10 pages, 5 figure

Role of OH-stretch/torsion coupling and quantum yield effects in the first OH overtone spectrum of cis-cis HOONO

A joint theoretical and experimental investigation is undertaken to study the effects of OH-stretch/HOON torsion coupling and of quantum yield on the previously reported first overtone action spectrum of cis-cis HOONO (peroxynitrous acid). The minimum energy path along the HOON dihedral angle is computed at the coupled cluster singles and doubles with perturbative triples level with correlation consistent polarized quadruple zeta basis set, at the structure optimized using the triple zeta basis set (CCSD(T)/cc-pVQZ//CCSD(T)/cc-pVTZ). The two-dimensional ab initio potential energy and dipole moment surfaces for cis-cis HOONO are calculated as functions of the HOON torsion and OH bond length about the minimum energy path at the CCSD(T)/cc-pVTZ and QCISD/AUG-cc-pVTZ (QCISD—quadratic configuration interaction with single and double excitation and AUG-augmented with diffuse functions) level of theory/basis, respectively. The OH-stretch vibration depends strongly on the torsional angle, and the torsional potential possesses a broad shelf at ~90°, the cis-perp conformation. The calculated electronic energies and dipoles are fit to simple functional forms and absorption spectra in the region of the OH fundamental and first overtone are calculated from these surfaces. While the experimental and calculated spectra of the OH fundamental band are in good agreement, significant differences in the intensity patterns are observed between the calculated absorption spectrum and the measured action spectrum in the 2nuOH region. These differences are attributed to the fact that several of the experimentally accessible states do not have sufficient energy to dissociate to OH+NO2 and therefore are not detectable in an action spectrum. Scaling of the intensities of transitions to these states, assuming D0=82.0 kJ/mol, is shown to produce a spectrum that is in good agreement with the measured action spectrum. Based on this agreement, we assign two of the features in the spectrum to Delta n=0 transitions (where n is the HOON torsion quantum number) that are blue shifted relative to the origin band, while the large peak near 7000 cm^–1 is assigned to a series of Delta n=+1 transitions, with predominant contributions from torsionally excited states with substantial cis-perp character. The direct absorption spectrum of cis-cis HOONO (6300–6850 cm^–1) is recorded by cavity ringdown spectroscopy in a discharge flow cell. A single band of HOONO is observed at 6370 cm^–1 and is assigned as the origin of the first OH overtone of cis-cis HOONO. These results imply that the origin band is suppressed by over an order of magnitude in the action spectrum, due to a reduced quantum yield. The striking differences between absorption and action spectra are correctly predicted by the calculations

High-precision estimate of g4 in the 2D Ising model

We compute the renormalized four-point coupling in the 2d Ising model using transfer-matrix techniques. We greatly reduce the systematic uncertainties which usually affect this type of calculations by using the exact knowledge of several terms in the scaling function of the free energy. Our final result is g4=14.69735(3).Comment: 17 pages, revised version with minor changes, accepted for publication in Journal of Physics

Dynamic wetting with two competing adsorbates

We study the dynamic properties of a model for wetting with two competing adsorbates on a planar substrate. The two species of particles have identical properties and repel each other. Starting with a flat interface one observes the formation of homogeneous droplets of the respective type separated by nonwet regions where the interface remains pinned. The wet phase is characterized by slow coarsening of competing droplets. Moreover, in 2+1 dimensions an additional line of continuous phase transition emerges in the bound phase, which separates an unordered phase from an ordered one. The symmetry under interchange of the particle types is spontaneously broken in this region and finite systems exhibit two metastable states, each dominated by one of the species. The critical properties of this transition are analyzed by numeric simulations.Comment: 11 pages, 12 figures, final version published in PR

Multiple Reggeon Exchange from Summing QCD Feynman Diagrams

Multiple reggeon exchange supplies subleading logs that may be used to restore unitarity to the Low-Nussinov Pomeron, provided it can be proven that the sum of Feynman diagrams to all orders gives rise to such multiple regge exchanges. This question cannot be easily tackled in the usual way except for very low-order diagrams, on account of delicate cancellations present in the sum which necessitate individual Feynman diagrams to be computed to subleading orders. Moreover, it is not clear that sums of high-order Feynman diagrams with complicated criss-crossing of lines can lead to factorization implied by the multi-regge scenario. Both of these difficulties can be overcome by using the recently developed nonabelian cut diagrams. We are then able to show that the sum of $s$-channel-ladder diagrams to all orders does lead to such multiple reggeon exchanges.Comment: uu-encoded latex file with 11 postscript figures (20 pages

Impurity spin relaxation in S=1/2 XX chains

Dynamic autocorrelations $$ (\alpha=x,z) of an isolated impurity spin in a S=1/2 XX chain are calculated. The impurity spin, defined by a local change in the nearest-neighbor coupling, is either in the bulk or at the boundary of the open-ended chain. The exact numerical calculation of the correlations employs the Jordan-Wigner mapping from spin operators to Fermi operators; effects of finite system size can be eliminated. Two distinct temperature regimes are observed in the long-time asymptotic behavior. At T=0 only power laws are present. At high T the x correlation decays exponentially (except at short times) while the z correlation still shows an asymptotic power law (different from the one at T=0) after an intermediate exponential phase. The boundary impurity correlations follow power laws at all T. The power laws for the z correlation and the boundary correlations can be deduced from the impurity-induced changes in the properties of the Jordan-Wigner fermion states.Comment: Final version to be published in Phys. Rev. B. Three references added, extended discussion of relation to previous wor

Lifespan theorem for constrained surface diffusion flows

We consider closed immersed hypersurfaces in $\R^{3}$ and $\R^4$ evolving by a class of constrained surface diffusion flows. Our result, similar to earlier results for the Willmore flow, gives both a positive lower bound on the time for which a smooth solution exists, and a small upper bound on a power of the total curvature during this time. By phrasing the theorem in terms of the concentration of curvature in the initial surface, our result holds for very general initial data and has applications to further development in asymptotic analysis for these flows.Comment: 29 pages. arXiv admin note: substantial text overlap with arXiv:1201.657