Ab initio analysis of the x-ray absorption spectrum of the myoglobin-carbon monoxide complex: Structure and vibrations

We present a comparison between Fe K-edge x-ray absorption spectra of carbonmonoxy-myoglobin and its simulation based on density-functional theory determination of the structure and vibrations and spectral simulation with multiple-scattering theory. An excellent comparison is obtained for the main part of the molecular structure without any structural fitting parameters. The geometry of the CO ligand is reliably determined using a synergic approach to data analysis. The methodology underlying this approach is expected to be especially useful in similar situations in which high-resolution data for structure and vibrations are available.Comment: 13 pages, 3 figure

Cumulant expansion for phonon contributions to the electron spectral function

We describe an approach for calculations of phonon contributions to the electron spectral function, including both quasiparticle properties and satellites. The method is based on a cumulant expansion for the retarded one-electron Green's function and a many-pole model for the electron self-energy. The electron-phonon couplings are calculated from the Eliashberg functions, and the phonon density of states is obtained from a Lanczos representation of the phonon Green's function. Our calculations incorporate ab initio dynamical matrices and electron-phonon couplings from the density functional theory code ABINIT. Illustrative results are presented for several elemental metals and for Einstein and Debye models with a range of coupling constants. These are compared with experiment and other theoretical models. Estimates of corrections to Migdal's theorem are obtained by comparing with leading order contributions to the self-energy, and are found to be significant only for large electron-phonon couplings at low temperatures

A Multi-Wavelength Study of Sgr A*: The Role of Near-IR Flares in Production of X-ray, Soft γ\gamma-ray and Sub-millimeter Emission

(abridged) We describe highlights of the results of two observing campaigns in 2004 to investigate the correlation of flare activity in Sgr A* in different wavelength regimes, using a total of nine ground and space-based telescopes. We report the detection of several new near-IR flares during the campaign based on {\it HST} observations. The level of near-IR flare activity can be as low as $\sim0.15$ mJy at 1.6 $\mu$m and continuous up to about 40% of the total observing time. Using the NICMOS instrument on the {\it HST}, the {\it XMM-Newton} and CSO observatories, we also detect simultaneous bright X-ray and near-IR flare in which we observe for the first time correlated substructures as well as simultaneous submillimeter and near-IR flaring. X-ray emission is arising from the population of near-IR-synchrotron-emitting relativistic particles which scatter submillimeter seed photons within the inner 10 Schwarzschild radii of Sgr A* up to X-ray energies. In addition, using the inverse Compton scattering picture, we explain the high energy 20-120 keV emission from the direction toward Sgr A*, and the lack of one-to-one X-ray counterparts to near-IR flares, by the variation of the magnetic field and the spectral index distributions of this population of nonthermal particles. In this picture, the evidence for the variability of submillimeter emission during a near-IR flare is produced by the low-energy component of the population of particles emitting synchrotron near-IR emission. Based on the measurements of the duration of flares in near-IR and submillimeter wavelengths, we argue that the cooling could be due to adiabatic expansion with the implication that flare activity may drive an outflow.Comment: 48 pages, 12 figures, ApJ (in press