Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling

X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due to the multi-configurational and spin-mixed nature of the many-electron wave function. Here, the Restricted Active Space Self-Consistent Field method including spin-orbit coupling is used to cope with this challenge and to calculate valence and core photoelectron spectra. The intensities are estimated within the frameworks of the Dyson orbital formalism and the sudden approximation. Thereby, we utilize an efficient computational algorithm that is based on a biorthonormal basis transformation. The approach is applied to the valence photoionization of the gas phase water molecule and to the core ionization spectrum of the $\text{[Fe(H}_2\text{O)}_6\text{]}^{2+}$ complex. The results show good agreement with the experimental data obtained in this work, whereas the sudden approximation demonstrates distinct deviations from experiments

An Incoherent α−Ω\alpha-\Omega Dynamo in Accretion Disks

We use the mean-field dynamo equations to show that an incoherent alpha effect in mirror-symmetric turbulence in a shearing flow can generate a large scale, coherent magnetic field. We illustrate this effect with simulations of a few simple systems. In accretion disks, this process can lead to axisymmetric magnetic domains whose radial and vertical dimensions will be comparable to the disk height. This process may be responsible for observations of dynamo activity seen in simulations of dynamo-generated turbulence involving, for example, the Balbus-Hawley instability. In this case the magnetic field strength will saturate at $\sim (h/r)^2$ times the ambient pressure in real accretion disks. The resultant dimensionless viscosity will be of the same order. In numerical simulations the azimuthal extent of the simulated annulus should be substituted for $r$. We compare the predictions of this model to numerical simulations previously reported by Brandenburg et al. (1995). In a radiation pressure dominated environment this estimate for viscosity should be reduced by a factor of $(P_{gas}/P_{radiation})^6$ due to magnetic buoyancy.Comment: 23 pages, uses aaste

Segal-Bargmann-Fock modules of monogenic functions

In this paper we introduce the classical Segal-Bargmann transform starting from the basis of Hermite polynomials and extend it to Clifford algebra-valued functions. Then we apply the results to monogenic functions and prove that the Segal-Bargmann kernel corresponds to the kernel of the Fourier-Borel transform for monogenic functionals. This kernel is also the reproducing kernel for the monogenic Bargmann module.Comment: 11 page

A priori Wannier functions from modified Hartree-Fock and Kohn-Sham equations

The Hartree-Fock equations are modified to directly yield Wannier functions following a proposal of Shukla et al. [Chem. Phys. Lett. 262, 213-218 (1996)]. This approach circumvents the a posteriori application of the Wannier transformation to Bloch functions. I give a novel and rigorous derivation of the relevant equations by introducing an orthogonalizing potential to ensure the orthogonality among the resulting functions. The properties of these, so-called a priori Wannier functions, are analyzed and the relation of the modified Hartree-Fock equations to the conventional, Bloch-function-based equations is elucidated. It is pointed out that the modified equations offer a different route to maximally localized Wannier functions. Their computational solution is found to involve an effort that is comparable to the effort for the solution of the conventional equations. Above all, I show how a priori Wannier functions can be obtained by a modification of the Kohn-Sham equations of density-functional theory.Comment: 7 pages, RevTeX4, revise

Phases in Strongly Coupled Electronic Bilayer Liquids

The strongly correlated liquid state of a bilayer of charged particles has been studied via the HNC calculation of the two-body functions. We report the first time emergence of a series of structural phases, identified through the behavior of the two-body functions.Comment: 5 pages, RevTEX 3.0, 4 ps figures; Submitted to Phys. Rev. Let

Log-periodic drift oscillations in self-similar billiards

We study a particle moving at unit speed in a self-similar Lorentz billiard channel; the latter consists of an infinite sequence of cells which are identical in shape but growing exponentially in size, from left to right. We present numerical computation of the drift term in this system and establish the logarithmic periodicity of the corrections to the average drift

Microbial community management in aquaculture

Microbial community management in aquaculture creates benefits at the nutritional as well as at health level for cultured species. In addition, in case of biofloc application, it allows to link species at different trophic levels, making bioflocs the potential link in integrated multispecies aquaculture

Infrared Spectroscopy of a Massive Obscured Star Cluster in the Antennae Galaxies (NGC 4038/4039) with NIRSPEC

We present infrared spectroscopy of the Antennae Galaxies (NGC 4038/4039) with NIRSPEC at the W. M. Keck Observatory. We imaged the star clusters in the vicinity of the southern nucleus (NGC 4039) in 0.39" seeing in K-band using NIRSPEC's slit-viewing camera. The brightest star cluster revealed in the near-IR (M_K(0) = -17.9) is insignificant optically, but coincident with the highest surface brightness peak in the mid-IR (12-18 micron) ISO image presented by Mirabel et al. (1998). We obtained high signal-to-noise 2.03 - 2.45 micron spectra of the nucleus and the obscured star cluster at R ~ 1900. The cluster is very young (4 Myr old), massive (16e6 M_sun), and compact (density ~ 115 M_sun pc^(-3) within a 32 pc half-light radius), assuming a Salpeter IMF (0.1 - 100 M_sun). Its hot stars have a radiation field characterized by T_eff ~ 39,000 K, and they ionize a compact H II region with n_e ~ 1e4 cm^(-3). The stars are deeply embedded in gas and dust (A_V ~ 9-10 mag), and their strong FUV field powers a clumpy photodissociation region with densities n_H >= 1e5 cm^(-3) on scales of up to 200 pc, radiating L[H_2 1-0 S(1)] = 9600 L_sun.Comment: 4 pages, 5 embedded figures. To appear in proceedings of 33d ESLAB Symposium: Star Formation from the Small to the Large Scale, held in Noordwijk, The Netherlands, Nov. 1999. Also available at http://astro.berkeley.edu/~agilber

Dissociation in a polymerization model of homochirality

A fully self-contained model of homochirality is presented that contains the effects of both polymerization and dissociation. The dissociation fragments are assumed to replenish the substrate from which new monomers can grow and undergo new polymerization. The mean length of isotactic polymers is found to grow slowly with the normalized total number of corresponding building blocks. Alternatively, if one assumes that the dissociation fragments themselves can polymerize further, then this corresponds to a strong source of short polymers, and an unrealistically short average length of only 3. By contrast, without dissociation, isotactic polymers becomes infinitely long.Comment: 16 pages, 6 figures, submitted to Orig. Life Evol. Biosp