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V. Barone

Publications and source records attributed to V. Barone.

At least 19 recordsLinked to original sources
arXiv2022

An improved study of HCO+ and He system: interaction potential, collisional relaxation and pressure broadening

In light of its ubiquitous presence in the interstellar gas, the chemistry and reactivity of the HCO+ ion requires special attention. The availability of up-to-date collisional data between this ion and the most abundant perturbing species in the interstellar medium is a critical resource in order to derive reliable values of its molecular abundance from astronomical observations. This work intends to provide improved scattering parameters for the HCO+ and He collisional system. We have tested the accuracy of explicitly correlated coupled-cluster methods for mapping the short- and long-range multi-dimensional potential energy surface of atom-ion systems. A validation of the methodology employed for the calculation of the potential well has been obtained from the comparison with experimentally derived bound-state spectroscopic parameters. Finally, by solving the close-coupling scattering equations, we have derived the pressure broadening and shift coefficients for the first six rotational transitions of HCO+ as well as inelastic state-to-state transition rates up to j = 5 in the 5-100 K temperature interval.

astro-ph.GA↗
arXiv2020

The quest for a plausible formation route of formyl cyanide in the interstellar medium: a state-of-the-art quantum-chemical and kinetic approach

Interstellar complex organic molecules (iCOMs) are assumed to be mainly formed on dust-grain surfaces. However, neutral gas-phase reactions in the interstellar medium (ISM) can play an important role. In this paper, by investigating the reaction between aldehydes and the cyano radical, we show that both formaldehyde (CH$_2$O) and acetaldehyde (CH$_3$CHO) can lead to the formation of formyl cyanide (HCOCN). Owing to accurate quantum-chemical computations followed by rate constant evaluations, we have been able to suggest and validate an effective mechanism for the formation of HCOCN, one of the molecules observed in the ISM. Quite interestingly, the mechanism starting from CH$_2$O is very effective at low temperature, while that involving CH$_3$CHO becomes more efficient at temperatures above 200 K.

astro-ph.GA↗
arXiv2020

A twist on the reaction of the CN radical with methylamine in the interstellar medium: new hints from a state-of-the-art quantum-chemical study

Despite the fact that the majority of current models assume that interstellar complex organic molecules (iCOMs) are formed on dust-grain surfaces, there is some evidence that neutral gas-phase reactions play an important role. In this paper, we investigate the reaction occurring in the gas phase between methylamine (CH$_3$NH$_2$) and the cyano (CN) radical, for which only fragmentary and/or inaccurate results have been reported to date. This case study allows us to point out the pivotal importance of employing quantum-chemical calculations at the state of the art. Since the two major products of the CH$_3$NH$_2$ + CN reaction, namely the CH$_3$NH and CH$_2$NH$_2$ radicals, have not been spectroscopically characterized yet, some effort has been made for filling this gap.

physics.chem-ph↗
arXiv2019

Transversity distributions from difference asymmetries in semi-inclusive DIS

In recent years information on the transversity distribution $h_1$ has been obtained combining the Collins asymmetry results from semi-inclusive deep inelastic scattering (SIDIS) data on transversely polarized nucleon targets with the information on the fragmentation function of a transversely polarized quark from the asymmetries measured in $e^+e^-$ annihilation into hadrons. An alternative method was proposed long time ago, which does not require the $e^+e^-$ data, but allows one to get ratios of the $u$ and $d$ quark transversity distributions from the SIDIS data alone. The method utilizes the ratio of the difference of the Collins asymmetries of positively and negatively charged hadrons produced on transversely polarized proton and deuteron targets. We have applied this method to the COMPASS proton and deuteron data, and extracted the ratio $h_1^d/h_1^u$. The results are compared to those obtained in a previous point--by--point extraction based both on SIDIS and $e^+e^-$ data.

hep-ph↗
arXiv2018

Magnetic Resonance, Index Compression Maps and the Holstein-Primakoff Bosons: Towards a Polynomially Scaling Exact Diagonalization of Isotropic Multispin Hamiltonians

Matrix diagonalization has long been a setback in the numerical simulation of the magnetic resonance spectra of multispin systems since the dimension of the Hilbert space of such systems grows exponentially with the number of spins -- a problem commonly referred to as the "curse of dimensionality". In this paper, we propose two mathematical instruments which, when harmoniously combined, could greatly help surmount to a fair degree and in a systematic manner the curse of dimensionality. These are: 1) the Holstein-Primakoff bosons and 2) what we have termed the "index compression maps". These two allow a bijective mapping of (multi)spin states to integers. Their combination leads to the block diagonalization of the multispin Hamiltonian, thus a computationally exact way of diagonalizing the latter but which also reduces significantly the computational cost. We also show that the eigenvectors and eigenvalues of the Liouvillian operator can be easily determined once those of the related multispin Hamiltonian are known. Interestingly, the method also enables an analytical characterization of the multispin Hilbert space -- a feat hardly attainable with other approaches. We illustrate the method here by showing how a general static isotropic multispin Hamiltonian could be exactly diagonalized with very less computational cost. Nonetheless, we emphasize that the method could be applied to study numerous quantum systems defined on finite Hilbert spaces and embodied with at most pairwise interactions.

cond-mat.other↗
arXiv2018

Measurement of $P_T$-weighted Sivers asymmetries in leptoproduction of hadrons

The transverse spin asymmetries measured in semi-inclusive leptoproduction of hadrons, when weighted with the hadron transverse momentum $P_T$, allow for the extraction of important transverse-momentum-dependent distribution functions. In particular, the weighted Sivers asymmetries provide direct information on the Sivers function, which is a leading-twist distribution that arises from a correlation between the transverse momentum of an unpolarised quark in a transversely polarised nucleon and the spin of the nucleon. Using the high-statistics data collected by the COMPASS Collaboration in 2010 with a transversely polarised proton target, we have evaluated two types of $P_T$-weighted Sivers asymmetries, which are both proportional to the product of the firsttransverse moment of the Sivers function and of the fragmentation function. The results are compared to the standard unweighted Sivers asymmetries and used to extract the first transverse moments of the Sivers distributions for $u$ and $d$ quarks.

hep-ex↗
arXiv2017

New quantum chemical computations of formamide deuteration support a gas-phase formation of this prebiotic molecule

Based on recent work, formamide might be a potentially very important molecule in the emergence of terrestrial life. Although detected in the interstellar medium for decades, its formation route is still debated, whether in the gas phase or on the dust grain surfaces. Molecular deuteration has proven to be, in other cases, an efficient way to identify how a molecule is synthesised. For formamide, new published observations towards the IRAS16293-2422 B hot corino show that its three deuterated forms have all the same deuteration ratio, 2--5%, and that this is a factor 3--8 smaller than that measured for H2CO towards the IRAS16293-2422 protostar. Following a previous work on the gas-phase formamide formation via the reaction NH2 + H2CO -> HCONH2 + H, we present here new calculations of the rate coefficients for the production of monodeuterated formamide through the same reaction, starting from monodeuterated NH2 or H2CO. Some misconceptions regarding our previous treatment of the reaction are also cleared up. The results of the new computations show that, at the 100 K temperature of the hot corino, the rate of deuteration of the three forms is the same, within 20%. On the contrary, the reaction between non-deuterated species proceeds three times faster than that with deuterated ones. These results confirm that a gas-phase route for the formation of formamide is perfectly in agreement with the available observations.

astro-ph.SR↗
arXiv2016

The Sivers asymmetry in $J/Ψ$ and lepton pair production at COMPASS

The abundant production of lepton pairs via $J/Ψ$ creation at COMPASS, $π^\pm \, p^\uparrow \to J/Ψ\, X \to \ell^+ \ell^- X$, allows a measurement of the transverse Single Spin Asymmetry generated by the Sivers effect. The crucial issue of the sign change of the Sivers function in lepton pair production, with respect to Semi Inclusive Deep Inelastic Scattering processes, can be solved. Predictions for the expected magnitude of the Single Spin Asymmetry, which turns out to be large, are given.

hep-ph↗
arXiv2015

Gas phase formation of the prebiotic molecule formamide: insights from new quantum computations

New insights into the formation of interstellar formamide, a species of great relevance in prebiotic chemistry, are provided by electronic structure and kinetic calculations for the reaction NH2 + H2CO -> NH2CHO + H. Contrarily to what previously suggested, this reaction is essentially barrierless and can, therefore, occur under the low temperature conditions of interstellar objects thus providing a facile formation route of formamide. The rate coefficient parameters for the reaction channel leading to NH2CHO + H have been calculated to be A = 2.6x10^{-12} cm^3 s^{-1}, beta = -2.1 and gamma = 26.9 K in the range of temperatures 10-300 K. Including these new kinetic data in a refined astrochemical model, we show that the proposed mechanism can well reproduce the abundances of formamide observed in two very different interstellar objects: the cold envelope of the Sun-like protostar IRAS16293-2422 and the molecular shock L1157-B2. Therefore, the major conclusion of this Letter is that there is no need to invoke grain-surface chemistry to explain the presence of formamide provided that its precursors, NH2 and H2CO, are available in the gas-phase.

astro-ph.GA↗
arXiv2015

A phenomenological analysis of azimuthal asymmetries in unpolarized semi-inclusive deep inelastic scattering

We present a phenomenological analysis of the cos-phi and cos-2phi asymmetries in unpolarized semi-inclusive deep inelastic scattering, based on the recent multidimensional data released by the COMPASS and HERMES Collaborations. In the TMD framework, valid at relatively low transverse momenta, these asymmetries arise from intrinsic transverse momentum and transverse spin effects, and from their correlations. The role of the Cahn and Boer-Mulders effects in both azimuthal moments is explored up to order 1/Q. As the kinematics of the present experiments is dominated by the low-Q^2 region, higher-twist contributions turn out to be important, affecting the results of our fits.

hep-ph↗
arXiv2013

Spin and transverse momentum dependent Fracture Function in SIDIS

The recently developed leading twist formalism for spin and transverse-momentum dependent fracture functions is shortly described. We demonstrate that the process of double hadron production in polarized SIDIS -- with one spinless hadron produced in the current fragmentation region (CFR) and another in the target fragmentation region (TFR) -- would provide access to all 16 leading twist fracture functions. Some particular cases are presented.

hep-ph↗
arXiv2011

SIDIS in target fragmentation region

We shortly describe the leading twist formalism of spin and transverse-momentum dependent fracture functions recently developed and present results for the production of spinless hadrons in the target fragmentation region (TFR) of SIDIS. In this case not all fracture functions can be accessed and only a Sivers-like single spin azimuthal asymmetry shows up at LO cross-section. Then, we demonstrate that the measurement of spin dependent azimuthal asymmetries in double hadron production in polarized SIDIS -- with one spinless hadron produced in the current fragmentation region (CFR) and another in the TFR -- would provide access to all 16 leading twist fracture functions.

hep-ph↗
arXiv2008

Density functional study of oxygen vacancies at the SnO2 surface and subsurface sites

Oxygen vacancies at the SnO2(110) and (101) surface and subsurface sites have been studied in the framework of density functional theory by using both all-electron Gaussian and pseudopotential plane-wave methods. The all-electron calculations have been performed using the B3LYP exchange-correlation functional with accurate estimations of energy gaps and density of states. We show that bulk oxygen vacancies are responsible for the appearance of a fully occupied flat energy level lying at about 1 eV above the top valence band, and an empty level resonant with the conduction band. Surface oxygen vacancies strongly modify the surface band structures with the appearance of intragap states covering most of the forbidden energy window, or only a small part of it, depending on the vacancy depth from the surface. Oxygen vacancies can account for electron affinity variations with respect to the stoichiometric surfaces as well. A significant support to the present results is found by comparing them to the available experimental data.

cond-mat.mtrl-sci↗
arXiv2004

Accessing transversity via J/Psi production in polarized p-pbar interactions

We discuss the possibility of a direct access to transversity distributions by measuring the double transverse spin asymmetry A_TT in p pbar --> J/Psi + X --> l^- l^+ + X processes at future GSI-HESR experiments with polarized protons and anti-protons. In the J/Psi resonance production region, with 30 < s < 45 GeV^2, both the cross-section and A_TT are expected to be sufficiently large to allow a measurement of h_1^q(x,M^2); numerical estimates are given.

hep-ph↗
arXiv2003

Flavor Asymmetry of the Polarized Light Sea: Models vs. Data

The flavor asymmetry of the polarized light sea, $Δ\bar u - Δ\bar d$, discriminates between different model calculations of helicity densities. We show that the chiral chromodielectric model, differently from models based on a $1/N_c$ expansion, predicts a small value for this asymmetry, what seems in agreement with preliminary HERMES data.

hep-ph↗
arXiv2002

Non-Standard Time Reversal and Transverse Single-Spin Asymmetries

A system of quarks interacting with chiral fields is shown to provide a physical realization of a "non-standard" time reversal for particle multiplets which mixes the multiplet components. We argue that, if the internal structure of the nucleon is governed by a chiral dynamics, the so-called T-odd quark distribution functions are not forbidden by time-reversal invariance and hence might be non vanishing. This agrees with some other recent results. From a phenomenological point of view, this would give rise to single-spin asymmetries in inclusive processes involving a transversely polarized nucleon: in particular, in pion lepto- and hadro-production and in Drell-Yan processes.

hep-ph↗