388 research outputs found
Recent advances in electronic structure theory and their influence on the accuracy of ab initio potential energy surfaces
Recent advances in electronic structure theory and the availability of high speed vector processors have substantially increased the accuracy of ab initio potential energy surfaces. The recently developed atomic natural orbital approach for basis set contraction has reduced both the basis set incompleteness and superposition errors in molecular calculations. Furthermore, full CI calculations can often be used to calibrate a CASSCF/MRCI approach that quantitatively accounts for the valence correlation energy. These computational advances also provide a vehicle for systematically improving the calculations and for estimating the residual error in the calculations. Calculations on selected diatomic and triatomic systems will be used to illustrate the accuracy that currently can be achieved for molecular systems. In particular, the F+H2 yields HF+H potential energy hypersurface is used to illustrate the impact of these computational advances on the calculation of potential energy surfaces
Distances from Surface Brightness Fluctuations
The practice of measuring galaxy distances from their spatial fluctuations in
surface brightness is now a decade old. While several past articles have
included some review material, this is the first intended as a comprehensive
review of the surface brightness fluctuation (SBF) method. The method is
conceptually quite simple, the basic idea being that nearby (but unresolved)
star clusters and galaxies appear "bumpy", while more distant ones appear
smooth. This is quantified via a measurement of the amplitude of the Poisson
fluctuations in the number of unresolved stars encompassed by a CCD pixel
(usually in an image of an elliptical galaxy). Here, we describe the technical
details and difficulties involved in making SBF measurements, discuss
theoretical and empirical calibrations of the method, and review the numerous
applications of the method from the ground and space, in the optical and
near-infrared. We include discussions of stellar population effects and the
"universality" of the SBF standard candle. A final section considers the future
of the method.Comment: Invited review article to appear in: `Post-Hipparcos Cosmic Candles',
A. Heck & F. Caputo (Eds), Kluwer Academic Publ., Dordrecht, in press. 22
pages, including 3 postscript figures; uses Kluwer's crckapb.sty LaTex macro
file, enclose
Spin dynamics of molecular nanomagnets fully unraveled by four-dimensional inelastic neutron scattering
Molecular nanomagnets are among the first examples of spin systems of finite
size and have been test-beds for addressing a range of elusive but important
phenomena in quantum dynamics. In fact, for short-enough timescales the spin
wavefunctions evolve coherently according to the an appropriate cluster
spin-Hamiltonian, whose structure can be tailored at the synthetic level to
meet specific requirements. Unfortunately, to this point it has been impossible
to determine the spin dynamics directly. If the molecule is sufficiently
simple, the spin motion can be indirectly assessed by an approximate model
Hamiltonian fitted to experimental measurements of various types. Here we show
that recently-developed instrumentation yields the four-dimensional
inelastic-neutron scattering function S(Q,E) in vast portions of reciprocal
space and enables the spin dynamics to be determined with no need of any model
Hamiltonian. We exploit the Cr8 antiferromagnetic ring as a benchmark to
demonstrate the potential of this new approach. For the first time we extract a
model-free picture of the quantum dynamics of a molecular nanomagnet. This
allows us, for example, to examine how a quantum fluctuation propagates along
the ring and to directly test the degree of validity of the
N\'{e}el-vector-tunneling description of the spin dynamics
Interacting Supernovae: Types IIn and Ibn
Supernovae (SNe) that show evidence of strong shock interaction between their
ejecta and pre-existing, slower circumstellar material (CSM) constitute an
interesting, diverse, and still poorly understood category of explosive
transients. The chief reason that they are extremely interesting is because
they tell us that in a subset of stellar deaths, the progenitor star may become
wildly unstable in the years, decades, or centuries before explosion. This is
something that has not been included in standard stellar evolution models, but
may significantly change the end product and yield of that evolution, and
complicates our attempts to map SNe to their progenitors. Another reason they
are interesting is because CSM interaction is an efficient engine for making
bright transients, allowing super-luminous transients to arise from normal SN
explosion energies, and allowing transients of normal SN luminosities to arise
from sub-energetic explosions or low radioactivity yield. CSM interaction
shrouds the fast ejecta in bright shock emission, obscuring our normal view of
the underlying explosion, and the radiation hydrodynamics of the interaction is
challenging to model. The CSM interaction may also be highly non-spherical,
perhaps linked to binary interaction in the progenitor system. In some cases,
these complications make it difficult to definitively tell the difference
between a core-collapse or thermonuclear explosion, or to discern between a
non-terminal eruption, failed SN, or weak SN. Efforts to uncover the physical
parameters of individual events and connections to possible progenitor stars
make this a rapidly evolving topic that continues to challenge paradigms of
stellar evolution.Comment: Final draft of a chapter in the "SN Handbook". Accepted. 25 pages, 3
fig
A mathematical and computational review of Hartree-Fock SCF methods in Quantum Chemistry
We present here a review of the fundamental topics of Hartree-Fock theory in
Quantum Chemistry. From the molecular Hamiltonian, using and discussing the
Born-Oppenheimer approximation, we arrive to the Hartree and Hartree-Fock
equations for the electronic problem. Special emphasis is placed in the most
relevant mathematical aspects of the theoretical derivation of the final
equations, as well as in the results regarding the existence and uniqueness of
their solutions. All Hartree-Fock versions with different spin restrictions are
systematically extracted from the general case, thus providing a unifying
framework. Then, the discretization of the one-electron orbitals space is
reviewed and the Roothaan-Hall formalism introduced. This leads to a exposition
of the basic underlying concepts related to the construction and selection of
Gaussian basis sets, focusing in algorithmic efficiency issues. Finally, we
close the review with a section in which the most relevant modern developments
(specially those related to the design of linear-scaling methods) are commented
and linked to the issues discussed. The whole work is intentionally
introductory and rather self-contained, so that it may be useful for non
experts that aim to use quantum chemical methods in interdisciplinary
applications. Moreover, much material that is found scattered in the literature
has been put together here to facilitate comprehension and to serve as a handy
reference.Comment: 64 pages, 3 figures, tMPH2e.cls style file, doublesp, mathbbol and
subeqn package
Vasodilator Phosphostimulated Protein (VASP) Protects Endothelial Barrier Function During Hypoxia
The endothelial barrier controls the passage of solutes from the vascular space. This is achieved through active reorganization of the actin cytoskeleton. A central cytoskeletal protein involved into this is vasodilator-stimulated phosphoprotein (VASP). However, the functional role of endothelial VASP during hypoxia has not been thoroughly elucidated. We determined endothelial VASP expression through real-time PCR (Rt-PCR), immunhistochemistry, and Western blot analysis during hypoxia. VASP promoter studies were performed using a PGL3 firefly luciferase containing plasmid. Following approval by the local authorities, VASP−/− mice and littermate controls were subjected to normobaric hypoxia (8% O2, 92% N2) after intravenous injection of Evans blue dye. In in vitro studies, we found significant VASP repression in human microvascular and human umbilical vein endothelial cells through Rt-PCR, immunhistochemistry, and Western blot analysis. The VASP promoter construct demonstrated significant repression in response to hypoxia, which was abolished when the binding of hypoxia-inducible factor 1 alpha was excluded. Exposure of wild-type (WT) and VASP−/− animals to normobaric hypoxia for 4 h resulted in an increase in Evans blue tissue extravasation that was significantly increased in VASP−/− animals compared to WT controls. In summary, we demonstrate here that endothelial VASP holds significant importance for endothelial barrier properties during hypoxia
Severe male infertility after failed ICSI treatment-a phenomenological study of men's experiences
<p>Abstract</p> <p>Background</p> <p>Male-factor infertility underlies approximately 30% of infertility in couples seeking treatment; of which 10% is due to azoospermia. The development of assisted reproductive technology (ART), enabling the use of epididymal or testicular sperm for fertilization of the partner's oocytes, has made biological fatherhood possible for men with obstructive azoospermia. There is limited knowledge of men's experience of their own infertility. The aim of this study was to describe men's experiences of obstructive azoospermia infertility.</p> <p>Methods</p> <p>Eight men with obstructive azoospermia, who had terminated Swedish public health system ART treatment two years previously without subsequent childbirth, were interviewed using a descriptive phenomenological method.</p> <p>Results</p> <p>The essence of the phenomenon is expressed with a metaphor: climbing a mountain step by step with the aim of reaching the top, i.e. having a child and thus a family with a child. Four constituents are included (1) inadequacy followed by a feeling of redress (2) marginalisation, (3) chivalry (4) extension of life and starting a family as driving forces.</p> <p>Conclusions</p> <p>Knowledge of men's experiences of their own infertility is important as a supporting measure to increase the quality of care of infertile couples. By adopting this facet of gender perspective in fertility treatment guidelines, care can hopefully be optimized.</p
Observational and Physical Classification of Supernovae
This chapter describes the current classification scheme of supernovae (SNe).
This scheme has evolved over many decades and now includes numerous SN Types
and sub-types. Many of these are universally recognized, while there are
controversies regarding the definitions, membership and even the names of some
sub-classes; we will try to review here the commonly-used nomenclature, noting
the main variants when possible. SN Types are defined according to
observational properties; mostly visible-light spectra near maximum light, as
well as according to their photometric properties. However, a long-term goal of
SN classification is to associate observationally-defined classes with specific
physical explosive phenomena. We show here that this aspiration is now finally
coming to fruition, and we establish the SN classification scheme upon direct
observational evidence connecting SN groups with specific progenitor stars.
Observationally, the broad class of Type II SNe contains objects showing strong
spectroscopic signatures of hydrogen, while objects lacking such signatures are
of Type I, which is further divided to numerous subclasses. Recently a class of
super-luminous SNe (SLSNe, typically 10 times more luminous than standard
events) has been identified, and it is discussed. We end this chapter by
briefly describing a proposed alternative classification scheme that is
inspired by the stellar classification system. This system presents our
emerging physical understanding of SN explosions, while clearly separating
robust observational properties from physical inferences that can be debated.
This new system is quantitative, and naturally deals with events distributed
along a continuum, rather than being strictly divided into discrete classes.
Thus, it may be more suitable to the coming era where SN numbers will quickly
expand from a few thousands to millions of events.Comment: Extended final draft of a chapter in the "SN Handbook". Comments most
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