12,480 research outputs found
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 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 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 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 . 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 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
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