939 research outputs found
Low and intermediate energy electron collisions with the C molecular anion
Calculations are presented which use the molecular R-matrix with
pseudo-states (MRMPS) method to treat electron impact electron detachment and
electronic excitation of the carbon dimer anion. Resonances are found above the
ionisation threshold of C with , and
symmetry. These are shape resonances trapped by the effect of an attractive
polarisation potential competing with a repulsive Coulomb interaction. The
resonances are found to give structure in the detachment cross section
similar to that observed experimentally. Both excitation and detachment cross
sections are found to be dominated by large impact parameter collisions whose
contribution is modelled using the Born approximation.Comment: 18 pages, 5 figures constructed from 8 file
ExoMol molecular line lists XXX: a complete high-accuracy line list for water
A new line list for HO is presented. This line list, which is
called POKAZATEL, includes transitions between rotation-vibrational energy
levels up to 41000 cm in energy and is the most complete to date. The
potential energy surface (PES) used for producing the line list was obtained by
fitting a high-quality ab initio PES to experimental energy levels with
energies of 41000 cm and for rotational excitations up to . The
final line list comprises all energy levels up to 41000 cm and
rotational angular momentum up to 72. An accurate ab initio dipole moment
surface (DMS) was used for the calculation of line intensities and reproduces
high-precision experimental intensity data with an accuracy close to 1 %. The
final line list uses empirical energy levels whenever they are available, to
ensure that line positions are reproduced as accurately as possible. The
POKAZATEL line list contains over 5 billion transitions and is available from
the ExoMol website (www.exomol.com) and the CDS database
A Note on Effects of Sewage Effluent Irrigation on Specific Gravity and Growth Rate of White and Red Oaks
A 2.5-acre forested terrace of mixed hardwoods (predominately oak) in southern Missouri was sprinkler-irrigated with treated sewage effluent. Ninety-two oak trees were sampled (increment cores) at breast height. There were 41 white oaks and 52 red oaks. Growth rate increased significantly for white oaks and specific gravity increased significantly for red oaks
A room temperature CO line list with ab initio computed intensities
Atmospheric carbon dioxide concentrations are being closely monitored by
remote sensing experiments which rely on knowing line intensities with an
uncertainty of 0.5% or better. We report a theoretical study providing
rotation-vibration line intensities substantially within the required accuracy
based on the use of a highly accurate {\it ab initio} dipole moment surface
(DMS). The theoretical model developed is used to compute CO intensities
with uncertainty estimates informed by cross comparing line lists calculated
using pairs of potential energy surfaces (PES) and DMS's of similar high
quality. This yields lines sensitivities which are utilized in reliability
analysis of our results. The final outcome is compared to recent accurate
measurements as well as the HITRAN2012 database. Transition frequencies are
obtained from effective Hamiltonian calculations to produce a comprehensive
line list covering all CO transitions below 8000 cm
and stronger than 10 cm / molecule at ~
A note about the ground state of the hydrogen molecular ion
Three simple parametric trial functions for the molecular ion are presented. Each of them provides subsequently the
most accurate approximation for the Born-Oppenheimer ground state energy among
several-parametric trial functions. These trial functions are chosen following
a criterion of physical adequacy and includes the electronic correlation in the
exponential form , where is a variational
parameter. The Born-Oppenheimer energy is found to be \,a.u., respectively, for optimal equilateral triangular
configuration of protons with the equilibrium interproton distance
\,a.u. The variational energy agrees in three significant digits (s.d.)
with most accurate results available at present as well as for major
expectation values.Comment: 12 pages, 1 figure, 3 table
A population study of gaseous exoplanets
We present here the analysis of 30 gaseous extrasolar planets, with
temperatures between 600 and 2400 K and radii between 0.35 and 1.9
. The quality of the HST/WFC3 spatially scanned data combined
with our specialized analysis tools allow us to study the largest and most
self-consistent sample of exoplanetary transmission spectra to date and examine
the collective behavior of warm and hot gaseous planets rather than isolated
case-studies. We define a new metric, the Atmospheric Detectability Index (ADI)
to evaluate the statistical significance of an atmospheric detection and find
statistically significant atmospheres around 16 planets out of the 30 analysed.
For most of the Jupiters in our sample, we find the detectability of their
atmospheres to be dependent on the planetary radius but not on the planetary
mass. This indicates that planetary gravity plays a secondary role in the state
of gaseous planetary atmospheres. We detect the presence of water vapour in all
of the statistically detectable atmospheres, and we cannot rule out its
presence in the atmospheres of the others. In addition, TiO and/or VO
signatures are detected with 4 confidence in WASP-76 b, and they are
most likely present in WASP-121 b. We find no correlation between expected
signal-to-noise and atmospheric detectability for most targets. This has
important implications for future large-scale surveys.Comment: 14 pages, 12 figures, 3 tables, published in A
Perspective: Accurate ro-vibrational calculations on small molecules
In what has been described as the fourth age of quantum chemistry, variational nuclear motion programs are now routinely being used to obtain the vibration-rotation levels and corresponding wavefunctions of small molecules to the sort of high accuracy demanded by comparison with spectroscopy. In this perspective, I will discuss the current state-of-the-art which, for example, shows that these calculations are increasingly competitive with measurements or, indeed, replacing them and thus becoming the primary source of data on key processes. To achieve this accuracy ab initio requires consideration of small effects, routinely ignored in standard calculations, such as those due to quantum electrodynamics. Variational calculations are being used to generate huge lists of transitions which provide the input for models of radiative transport through hot atmospheres and to fill in or even replace measured transition intensities. Future prospects such as the study of molecular states near dissociation, which can provide a link with low-energy chemical reactions, are discussed
Low energy inelastic electron scattering from carbon monoxide: I. Excitation of the a³ Π, a'³ Σ ⁺ and A¹ Π electronic states
Differential scattering cross sections for electron excitation of the three lowest excited electron states of carbon monoxide are obtained experimentally using low-energy electron energy-loss spectroscopy and theoretically using the R-matrix method. The incident electron energies range from near-threshold of 6.3 eV to 20 eV. Experimental scattering angles range from 20° to 120°. The normalization of the experimental cross sections is made to available experimental elastic scattering data (Gibson et al 1996 J. Phys. B: At. Mol. Opt. Phys. 29 3197). The R-matrix calculations use three distinct close-coupling models and their results are compared to available experimental and theoretical cross sections. The overall comparison leads to significantly improved description of the excitation cross sections for this target
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