Distribution of Articles published per year
(1991 - 2018)
(1991 - 2018)
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Article 0 Reads 0 Citations Modelling Charge Transfer in Weak Chemical Bonds: Insights from the Chemistry of Helium Published: 19 April 2018
ChemPhysChem, doi: 10.1002/cphc.201800051
We studied the nature of the interaction of the weakly bound Be-He adduct, by means of an integrated theoretical approach, based on high-level quantum chemical calculations for the characterization of the potential energy surfaces and charge displaced upon adduct formation, together with the development of a semi-empirical analytical formulation of the interaction potential. Our results show that Be is able to form stable adduct with He when the Be(1D) (1s2 2s2 1s2 2s0 2p2) excited state is involved, with a binding energy of as much as 10.2 kcal/mol, an astonishingly large value for He in neutral systems. The analysis of the leading interaction components in the Be*-He adduct proves the relevance of the charge transfer to the overall stability, that contributes to decrease the intermolecular distance, thus strengthening the induction energy component.
Article 1 Read 2 Citations Double photoionization of propylene oxide: A coincidence study of the ejection of a pair of valence-shell electrons Published: 21 March 2018
The Journal of Chemical Physics, doi: 10.1063/1.5024408
Propylene oxide, a favorite target of experimental and theoretical studies of circular dichroism, was recently discovered in interstellar space, further amplifying the attention to its role in the current debate on protobiological homochirality. In the present work, a photoelectron-photoion-photoion coincidence technique, using an ion-imaging detector and tunable synchrotron radiation in the 18.0–37.0 eV energy range, permits us (i) to observe six double ionization fragmentation channels, their relative yields being accounted for about two-thirds by the couple (C2H4+, CH2O+) and one-fifth by (C2H3+, CH3O+); (ii) to measure thresholds for their openings as a function of photon energy; and (iii) to unravel a pronounced bimodality for a kinetic-energy-released distribution, fingerprint of competitive non-adiabatic mechanisms.
Article 0 Reads 0 Citations Selectivity in the inelastic rotational scattering of D 2 and HD molecules from graphite: Similarities and differences r... Published: 01 March 2018
Chemical Physics, doi: 10.1016/j.chemphys.2018.02.024
Article 0 Reads 1 Citation Anisotropic forces and molecular dynamics Published: 31 January 2018
Rendiconti Lincei. Scienze Fisiche e Naturali, doi: 10.1007/s12210-018-0668-9
The focus of the present work is on the detailed characterization of the most relevant components of the intermolecular interaction, which determine anisotropic force fields driving the molecular dynamics under a variety of conditions. This target is here achieved by combining in a unifying picture the results of different type of experiments, probing complementary aspects of the intermolecular interactions involved. In particular, the analysis of high-resolution scattering data led to an accurate evaluation of the strength and anisotropy of non-covalent interaction components, due to the balance of size (or Pauli) repulsion with dispersion and induction attraction, to which electrostatic contributions must be added. Moreover, for the complete representation of the intermolecular interaction other components of covalent (chemical) nature, mostly affected by charge (electron) transfer effects, must be properly taken into account. Particular attention has been recently devoted to some experimental findings probing in detail the strength, range, anisotropy and role of the charge transfer effects. Obtained results have been important to develop suitable analytical representations for the potential energy surfaces (PESs), tested and improved by exploiting also the comparison with results of ab initio calculations, useful to provide an internally consistent description of the intermolecular interaction both in the most and less stable configurations of the interacting system. The complete and appropriate formulation of the PESs must be then considered crucial not only to describe the dynamics of elementary processes occurring in interstellar medium and in planetary atmospheres, but also to control equilibrium and non-equilibrium phenomena of applied interest, as those occurring in combustion, flames and plasmas.
Article 0 Reads 0 Citations Cooperative role of halogen and hydrogen bonding in the stabilization of water adducts with apolar molecules Published: 01 January 2018
New Journal of Chemistry, doi: 10.1039/c8nj00552d
Conversely to the H2O–CF4 adduct, an appreciable intermolecular bond stabilization by charge transfer is operative in the H2O–CCl4 system.
Conference 5 Reads 0 Citations The Role of Molecular Dications in Planetary Atmospheric Escape Published: 16 July 2016
The 1st International Electronic Conference on Atmospheric Sciences, doi: 10.3390/ecas2016-b004