1,071 research outputs found
Potential energy curves for the interaction of Ag(5s) and Ag(5p) with noble gas atoms
We investigate the interaction of ground and excited states of a silver atom
with noble gases (NG), including helium. Born-Oppenheimer potential energy
curves are calculated with quantum chemistry methods and spin-orbit effects in
the excited states are included by assuming a spin-orbit splitting independent
of the internuclear distance. We compare our results with experimentally
available spectroscopic data, as well as with previous calculations. Because of
strong spin-orbit interactions, excited Ag-NG potential energy curves cannot be
fitted to Morse-like potentials. We find that the labeling of the observed
vibrational levels has to be shifted by one unit
Ab initio calculation of H + He charge transfer cross sections for plasma physics
The charge transfer in low energy (0.25 to 150 eV/amu) H() + He
collisions is investigated using a quasi-molecular approach for the as
well as the first two singlet states. The diabatic potential energy
curves of the HeH molecular ion are obtained from the adiabatic potential
energy curves and the non-adiabatic radial coupling matrix elements using a
two-by-two diabatization method, and a time-dependent wave-packet approach is
used to calculate the state-to-state cross sections. We find a strong
dependence of the charge transfer cross section in the principal and orbital
quantum numbers and of the initial or final state. We estimate the
effect of the non-adiabatic rotational couplings, which is found to be
important even at energies below 1 eV/amu. However, the effect is small on the
total cross sections at energies below 10 eV/amu. We observe that to calculate
charge transfer cross sections in a manifold, it is only necessary to
include states with , and we discuss the limitations of our
approach as the number of states increases.Comment: 14 pages, 10 figure
Cold collisions of C anions with Li and Rb atoms in hybrid traps
We present a theoretical investigation of reactive and non-reactive
collisions of Li and Rb atoms with C molecular anions at low
temperatures in the context of sympathetic cooling in hybrid trap experiments.
Based on recently reported accurate potential energy surfaces for the singlet
and triplet states of the Li-C and Rb-C systems, we show
that the associative electronic detachment reaction is slow if the colliding
partners are in their ground state, but fast if they are excited. The results
are expected to be representative of the alkali-metal series. We also
investigate rotationally inelastic collisions in order to explore the cooling
of the translational and rotational degrees of freedom of C in hybrid
ion-atom traps. The effect of micromotion is taken into account by considering
Tsallis distributions of collision energies. We show that the translational
cooling occurs much more rapidly than rotational cooling and that the presence
of excited atoms leads to losses of anions on a timescale comparable to that of
rotational cooling.Comment: ICPEAC 2019 conferenc
Interaction of CHCN and CHNC with He : potential energy surfaces and low-energy scattering
Several nitrogen-bearing molecules, such as methyl cyanide (or acetonitrile,
CHCN) and methyl isocyanide (CHNC) of interest here, have been observed
in various astrophysical environments. The accurate modeling of their abundance
requires the calculation of rate coefficients for their collisional excitation
with species such as He atoms or H molecules at low temperatures. In this
work we compute new three-dimensional potential energy surfaces for the
CHNC-He and CHCN-He van der Waals complexes by means of the explicitly
correlated coupled cluster approach with single, double and perturbative triple
excitation CCSD(T)/F12a in conjunction with the aug-cc-pVTZ basis set. We find
a global minimum with and 58.61 cm for CHCN-He and
CHNC-He, respectively, while the dissociation energy of the complexes
are 18.64 and 18.65 cm, respectively. Low energy scattering calculations
of pure rotational (de-)excitation of CHCN and CHNC by collision with
He atoms are carried out with the close-coupling method and the collisional
cross sections of and CHNC and CHCN are computed for
kinetic energies up to 100 cm. While the PESs for both complexes are
qualitatively similar, that of CHNC-He is more anisotropic, leading to
different propensity rules for rotational excitation. For CHNC-He, we find
that || = 1 transitions are dominant at low kinetic energy and a
propensity rule that favors odd transitions is observed, whereas for
CHCN the dominant cross sections are associated to transitions with
|| = 2. We expect that the findings of this study will be beneficial
for astrophysical investigations as well as laboratory experiments
‘Interests’ in medicine and the inadequacy of disclosure
Many papers published in the academic press sink without a trace, making no impression on clinical practice, health policy or public discourse. While the narrative review of melatonin-based therapies for depression published in the Lancet by Professor Ian Hickie and Associate Professor Naomi Rogers (2011) is unlikely to generate significant changes in clinical practice, it has generated enormous professional and media debate about the extent and impact of conflicts of interest in medicine arising from the relationships between health professionals and the pharmaceutical industry.
In the disclosure accompanying the review, which highlighted the potential worth of the drug agomelatine, manufactured by Servier, both authors disclosed financial and professional links with Servier. The responses to this review, and to the disclosures made by the authors in the Lancet, on health media websites, in the lay press and in social media, have been largely critical – making either empirical claims, that the authors misreported the tolerability and/or efficacy of agomelatine, or moral claims, that the authors were conflicted or biased, had not adequately disclosed the extent of their interests, or that they or Elsevier (the publisher of the Lancet) may have gained some benefit from the publication (Barbui and Cipriani, 2012; Carroll, 2012; Dunlevy, 2012; Griffiths, 2012; Howland, 2012; Jureidini and Raven, 2012; Lloret-Linares et al., 2012; Serfaty and Raven, 2012). In a spirited response, the authors defended both their analysis and their professional ethics, arguing that they had appropriately attended to the processes of disclosure required by the Lancet for all contributors (Hickie and Rogers, 2012)
Hyperfine collisional excitation of ammonia by molecular hydrogen
Ammonia is one of the most widely observed molecules in space, and many
observations are able to resolve the hyperfine structure due to the electric
quadrupole moment of the nitrogen nucleus. The observed spectra often display
anomalies in the satellite components of the lines, which indicate substantial
deviations from the local thermodynamic equilibrium. The interpretation of the
spectra thus requires the knowledge of the rate coefficients for the hyperfine
excitation of NH induced by collisions with H molecules, the dominant
collider in the cold interstellar medium. In this paper we present the first
such calculations using a recoupling approach. The rate coefficients are
obtained for all hyperfine levels within rotation-inversion levels up to
and temperatures up to 100 K by means of quantum scattering close-coupling
calculations on an accurate, five-dimensional, potential energy surface. We
show that the rate coefficients depart significantly from those obtained with
the statistical approach and that they do not conform to any simple propensity
rules. Finally, we perform radiative transfer calculations to illustrate the
impact of our new rate coefficients by modelling the hyperfine line intensities
of the inversion transition in ground state para-NH () and of the
rotational transition in ortho-NH
Ab initio calculation of the 66 low lying electronic states of HeH: adiabatic and diabatic representations
We present an ab initio study of the HeH molecule. Using the quantum
chemistry package MOLPRO and a large adapted basis set, we have calculated the
adiabatic potential energy curves of the first 20 , 19
, 12 , 9 , 4 and 2 electronic
states of the ion in CASSCF and CI approaches. The results are compared with
previous works. The radial and rotational non-adiabatic coupling matrix
elements as well as the dipole moments are also calculated. The asymptotic
behaviour of the potential energy curves and of the various couplings between
the states is also studied. Using the radial couplings, the diabatic
representation is defined and we present an example of our diabatization
procedure on the states.Comment: v2. Minor text changes. 28 pages, 18 figures. accepted in J. Phys.
Global relationship between phytoplankton diversity and productivity in the ocean
The shape of the productivity–diversity relationship (PDR) for marine phytoplankton has been suggested to be unimodal, that is, diversity peaking at intermediate levels of productivity. However, there are few observations and there has been little attempt to understand the mechanisms that would lead to such a shape for planktonic organisms. Here we use a marine ecosystem model together with the community assembly theory to explain the shape of the unimodal PDR we obtain at the global scale. The positive slope from low to intermediate productivity is due to grazer control with selective feeding, which leads to the predator-mediated coexistence of prey. The negative slope at high productivity is due to seasonal blooms of opportunist species that occur before they are regulated by grazers. The negative side is only unveiled when the temporal scale of the observation captures the transient dynamics, which are especially relevant at highly seasonal latitudes. Thus selective predation explains the positive side while transient competitive exclusion explains the negative side of the unimodal PDR curve. The phytoplankton community composition of the positive and negative sides is mostly dominated by slow-growing nutrient specialists and fast-growing nutrient opportunist species, respectively.Marie Curie International Outgoing Fellowship (FP7)Gordon and Betty Moore FoundationSpain. Ministerio de EconomÃa y Competitividad (Ramon y Cajal Contracts
Ro-vibrational analysis of the XUV photodissociation of HeH ions
We investigate the dynamics of the photodissociation of the hydrohelium
cation HeH by XUV radiation with the aim to establish a detailed comparison
with a recent experimental work carried out at the FLASH free electron laser
using both vibrationally hot and cold ions. As shown in previous theoretical
works, the comparison is hindered by the fact that the experimental
ro-vibrational distribution of the ions is unknown. We determine this
distribution using a dissociative charge transfer set-up and the same source
conditions as in the FLASH experiment. Using a non-adiabatic time-dependent
wave packet method, we calculate the partial photodissociation cross sections
for the coupled electronic states of HeH. We find a good agreement
with the experiment for the total cross section into the He + H
dissociative channel. By performing an adiabatic calculation involving the
states, we then show that the experimental observation of the importance
of the electronic states with cannot be well explained theoretically,
especially for cold () ions. We also calculate the relative contributions
to the cross section of the and states. The agreement with the
experiment is excellent for the He + H channel, but only qualitative for
the He + H channel. We discuss the factors that could explain the remaining
discrepancies between theory and experiment.Comment: 10 pages, 8 figure
- …