Electric field dissociation of weakly bound molecular ions

We present a full quantal study on the dissociation of a weakly bound molecular ion in the presence of an external time-dependent electric field. We focus on the dissociation dynamics of a molecular ion in a Paul trap relevant for atom-ion hybrid traps. Our results show that a weakly bound molecular ion survives in a Paul trap giving a theoretical ground to previous experimental findings [A. Krükow et al. Phys. Rev. Lett. 116, 193201 (2016) and A. Mohammadi et al. Phys. Rev. Research 3, 013196 (2021)]. In particular, we find that weakly bound molecular ions are more likely to survive in traps with large RF frequency. Similarly, we show that applying an electric field ramp is an efficient method to state-selectively detect weakly bound molecular ions, analogous to the well-known selective field ionization technique applied in Rydberg atoms, that it may also be used to detect these species in atom-ion hybrid traps

Rydberg atom-ion collisions in cold environments

Low-energy collisions of Rydberg atom-ion systems are investigated theoretically. We present the parameter space associated with suitable approaches for the dynamics of Rydberg atom-ion collisions, i.e., quantum, Langevin, and classical exchange regimes, showing that for the lowest reachable temperatures a classical treatment is appropriate. A quasiclassical trajectory method is used to study charge exchange cross sections for Li∗−Li+ and Li∗−Cs+ at collision energies down to 1K. For cold collisions we find the charge exchange cross section deviating from the n4 geometric scaling. Furthermore, for low-energy collisions, we find both an influence of the ionic core repulsion as well as variations for two different models used for describing the electron-core potential

Classical-quantum localization in one dimensional systems: The kicked rotor

This work explores the origin of dynamical localization in one-dimensional systems using the kicked rotor as an example. In particular, we propose the fractal dimension of the phase space as a robust indicator to characterize the onset of classical chaos. As a result, we find that the system crosses the stability border when the fractal dimension ≥1.81, and we obtain a functional form for the fractal dimension as a function of the kick strength. At the same time, dynamical localization is explored in the quantum realm by looking into the energy–localization relationship across the classical stability border, thus finding a correlation between the classical chaos and the presence of dynamical localization

Predicting second virial coefficients of organic and inorganic compounds using Gaussian process regression

We show that by using intuitive and accessible molecular features it is possible to predict the temperature-dependent second virial coefficient of organic and inorganic compounds with Gaussian process regression. In particular, we built a low dimensional representation of features based on intrinsic molecular properties, topology and physical properties relevant for the characterization of molecule-molecule interactions. The featurization was used to predict second virial coefficients in the interpolative regime with a relative error ≲1% and to extrapolate the prediction to temperatures outside of the training range for each compound in the dataset with a relative error of 2.1%. Additionally, the model's predictive abilities were extended to organic molecules unseen in the training process, yielding a prediction with a relative error of 2.7%. Test molecules must be well-represented in the training set by instances of their families, which are high in variety. The method shows a generally better performance when compared to several semi-empirical procedures employed in the prediction of the quantity. Therefore, apart from being robust, the present Gaussian process regression model is extensible to a variety of organic and inorganic compounds

On the formation of van der Waals complexes through three-body recombination

In this work, we show that van der Waals molecules X–RG (where RG is the rare gas atom) may be created through direct three-body recombination collisions, i.e., X + RG + RG → X–RG + RG. In particular, the three-body recombination rate at temperatures relevant for buffer gas cell experiments is calculated via a classical trajectory method in hyperspherical coordinates [Pérez-Ríos et al., J. Chem. Phys. 140, 044307 (2014)]. As a result, it is found that the formation of van der Waals molecules in buffer gas cells (1 K ≲ T ≲ 10 K) is dominated by the long-range tail (distances larger than the LeRoy radius) of the X–RG interaction. For higher temperatures, the short-range region of the potential becomes more significant. Moreover, we notice that the rate of formation of van der Walls molecules is of the same order of the magnitude independent of the chemical properties of X. As a consequence, almost any X–RG molecule may be created and observed in a buffer gas cell under proper conditions

Classical threshold law for the formation of van der Waals molecules

We study the role of pairwise long-range interactions in the formation of van der Waals molecules through direct three-body recombination processes A + B + B → AB + B, based on a classical trajectory method in hyperspherical coordinates developed in our earlier works [J. Pérez-Ríos et al., J. Chem. Phys. 140, 044307 (2014); M. Mirahmadi and J. Pérez-Ríos, J. Chem. Phys. 154, 034305 (2021)]. In particular, we find the effective long-range potential in hyperspherical coordinates with an exact expression in terms of dispersion coefficients of pairwise potentials. Exploiting this relation, we derive a classical threshold law for the total cross section and the three-body recombination rate yielding an analytical expression for the three-body recombination rate as a function of the pairwise long-range coefficients of the involved partners

New Lower Devonian Polygnathids (Conodonta) from the Spanish Central Pyrenees, with comments on the early radiation of the group

The comprehensive study of six Pragian-lower Emsian (Lower Devonian) sections from the Spanish Central Pyrenees has yielded a rich assemblage of conodont faunas, highlighting an important succession of Polygnathus species. Among them, the presence of the biostrati­graphical markers P. pireneae, P. kitabicus, P. excavatus excavatus and P. exc. 114 stands out. This conodont succession allows the identification of the Pragian/Emsian boundary and the early Emsian zones and subzones: the kitabicus Zone and the Lower and Middle excavatus subzones. It is also remarkable the presence of three new polygnathid species: P. aragonensis n. sp., P. carlsi n. sp. and P. ramoni n. sp. Additionally, P. pannonicus and P. sokolovi are also reported for first time in the Iberian Peninsula. According to all these records, the abundance and diversity of these species suggest that during this time interval an evolutionary radiation of the group took place, identifying two pulses during the early radiation of the group. The first one during the pireneae-kitabicus Zone, and a second one during the Lower excavatus Zone. The new data presented herein increase considerably the known paleobiodiversity of the genus dur­ing the Pragian-early Emsian interval in the Spanish Central Pyrenees and corroborates the presences of the most important early Emsian conodont markers used in other regions such us Europe, North Africa, Central Asia, Australia, and North America. ozonas Dc, E y F asociados al evento de enfriamiento global del Mioceno medio.El estudio en profundidad de seis secciones de edad Emsiense (Devónico Inferior) del Pirineo Central español ha proporcionado una rica asociación de conodontos, destacando una importante sucesión de especies del género Polygnathus. Entre ellos, resalta la presencia de los marcadores bioestratigráficos P. pireneae, P. kitabicus, P. excavatus excavatus y P. exc. 114. Esta sucesión de conodontos per­mite la identificación del límite Praguiense/Emsiense, así como de las principales zonas del Emsiense temprano: la Zona kitabicus y las subzonas excavatus Inferior y Media. También es destacable la presencia de tres nuevas especies de polygnátidos: P. aragonensis n. sp., P. carlsi n. sp. y P. ramoni n. sp.; junto con la primera referencia en la Península Ibérica de las especies P. pannonicus y P. sokolovi. De acuerdo con estos resultados, la abundancia y diversidad de estas especies sugiere que durante este intervalo temporal se produjo una radiación evolutiva del grupo, identificando dos momentos de la misma durante la evolución temprana del grupo. El primero durante el intervalo pireneae-kitabicus, y el segundo durante la Zona excavatus Inferior. Los nuevos datos presentados en este trabajo incrementan considerablemente la paleobiodiversidad conocida del género durante el Praguiense final y comienzos del Emsiense en el Pirineo Cen­tral español, y corrobora la presencia de los principales marcadores biostratigráficos del Emsiense inferior registrados en otras regiones como Europa, norte de África, Asia Central, Australia y América del Norte