Relaxation paths for single modes of vibrations in isolated molecules

A numerical simulation of vibrational excitation of molecules was devised, and used to excite computational models of common molecules into a prescribed, pure, normal vibration mode in the ground electronic state, with varying, controlable energy content. The redistribution of this energy (either non-chaotic or irreversible IVR) within the isolated, free molecule is then followed in time with a view to determining the coupling strength between modes. This work was triggered by the need to predict the general characters of the infrared spectra to be expected from molecules in interstellar space, after being excited by photon absorption or reaction with a radical. It is found that IVR from a pure normal mode is very "restricted" indeed at energy contents of one mode quantum or so. However, as this is increased, or when the excitation is localized, our approach allows us to isolate, describe and quantify a number of interesting phenomena, known to chemists and in non-linear mechanics, but difficult to demonstrate experimentally: frequency dragging, mode locking or quenching or, still, instability near a potential surface crossing, the first step to generalized chaos as the energy content per mode is increased.Comment: 25 pages, 15 figures; accepted by J. Atom. Phys.

The CCFM Monte Carlo generator CASCADE 2.2.0

CASCADE is a full hadron level Monte Carlo event generator for ep, \gamma p and p\bar{p} and pp processes, which uses the CCFM evolution equation for the initial state cascade in a backward evolution approach supplemented with off - shell matrix elements for the hard scattering. A detailed program description is given, with emphasis on parameters the user wants to change and variables which completely specify the generated events

Multi-gluon helicity amplitudes with one off-shell leg within high energy factorization

Basing on the Slavnov-Taylor identities, we derive a new prescription to obtain gauge invariant tree-level scattering amplitudes for the process g*g->Ng within high energy factorization. Using the helicity method, we check the formalism up to several final state gluons, and we present analytical formulas for the the helicity amplitudes for N=2. We also compare the method with Lipatov's effective action approach.Comment: 25 pages, quite a few figures, an appendix added, typos correcte

Dependence of the flux creep activation energy on current density and magnetic field for MgB2 superconductor

Systematic ac susceptibility measurements have been performed on a MgB$_2$ bulk sample. We demonstrate that the flux creep activation energy is a nonlinear function of the current density $U(j)\propto j^{-0.2}$, indicating a nonlogarithmic relaxation of the current density in this material. The dependence of the activation energy on the magnetic field is determined to be a power law $U(B)\propto B^{-1.33}$, showing a steep decline in the activation energy with the magnetic field, which accounts for the steep drop in the critical current density with magnetic field that is observed in MgB$_2$. The irreversibility field is also found to be rather low, therefore, the pinning properties of this new material will need to be enhanced for practical applications.Comment: 11 pages, 6 figures, Revtex forma

Resummation in nonlinear equation for high energy factorizable gluon density and its extension to include coherence

Motivated by forthcoming p-Pb experiments at Large Hadron Collider which require both knowledge of gluon densities accounting for saturation and for processes at a wide range of $p_t$ we study basic momentum space evolution equations of high energy QCD factorization. Solutions of those equations might be used to form a set of gluon densities to calculate observables in generalized high energy factorization. Moreover in order to provide a framework for predictions for exclusive final states in p-Pb scattering with high $p_t$ we rewrite the equation for the high energy factorizable gluon density in a resummed form, similarly to what has been done in \cite{Kutak:2011fu} for the BK equation. The resummed equation is then extended to account for colour coherence. This introduces an external scale to the evolution of the gluon density, and therefore makes it applicable in studies of final states.Comment: 14 pages, appendix added, accepted for publication in JHE

Universality of Frequency and Field Scaling of the Conductivity Measured by Ac-Susceptibility of a Ybco-Film

Utilizing a novel and exact inversion scheme, we determine the complex linear conductivity $\sigma (\omega )$ from the linear magnetic ac-susceptibility which has been measured from 3\,mHz to 50\,MHz in fields between 0.4\,T and 4\,T applied parallel to the c-axis of a 250\,nm thin disk. The frequency derivative of the phase $\sigma ''/\sigma '$ and the dynamical scaling of $\sigma (\omega)$ above and below $T_g(B)$ provide clear evidence for a continuous phase transition at $T_g$ to a generic superconducting state. Based on the vortex-glass scaling model, the resulting critical exponents $\nu$ and $z$ are close to those frequently obtained on films by other means and associated with an 'isotropic' vortex glass. The field effect on $\sigma(\omega)$ can be related to the increase of the glass coherence length, $\xi_g\sim B$.Comment: 8 pages (5 figures upon request), revtex 3.0, APK.94.01.0

Two-Dimensional 1,3,5-Tris(4-carboxyphenyl)benzene Self-Assembly at the 1-Phenyloctane/Graphite Interface Revisited

International audienceTwo-dimensional (2D) self-assembly of star-shaped 1,3,5-tris(4-carboxyphenyl)benzene molecules is investigated. Scanning tunneling microscopy reveals that this molecule can form three hydrogen-bonded networks at the 1-phenyloctane/graphite interface. One of these structures is close-packed and the two other ones are porous structures, with hexagonal and rectangular cavities. The network with rectangular cavities appears to be the most stable structure

Terahertz underdamped vibrational motion governs protein-ligand binding in solution

Low-frequency collective vibrational modes in proteins have been proposed as being responsible for efficiently directing biochemical reactions and biological energy transport. However, evidence of the existence of delocalized vibrational modes is scarce and proof of their involvement in biological function absent. Here we apply extremely sensitive femtosecond optical Kerr-effect spectroscopy to study the depolarized Raman spectra of lysozyme and its complex with the inhibitor triacetylchitotriose in solution. Underdamped delocalized vibrational modes in the terahertz frequency domain are identified and shown to blue-shift and strengthen upon inhibitor binding. This demonstrates that the ligand-binding coordinate in proteins is underdamped and not simply solvent-controlled as previously assumed. The presence of such underdamped delocalized modes in proteins may have significant implications for the understanding of the efficiency of ligand binding and protein–molecule interactions, and has wider implications for biochemical reactivity and biological function