Search results for: Fernando Pirani

Items from 1 to 20 out of 47 results

article

Hydrogen sulphide H₂S and noble gases (Ng = He, Ne, Ar, Kr, Xe, Rn) complexes: A theoretical study of their dynamics, spectroscopy, and interactions

Alan Leone Araujo Oliveira, Mônica Abreu Silva, Fernando Pirani, Luiz Guilherme Machado Macedo, more

International Journal of Quantum Chemistry > 120 > 16 > n/a - n/a

In this work, some basic features of the intermolecular bond in gas phase H₂S‐Ng complexes (Ng = He, Ne, Ar, Kr, Xe, and Rn) have been investigated in detail, coupling information from scattering experiments with results of quantum chemical calculations at the CCSD(T)/aug‐cc‐pVTZ level. Spectroscopic constants, rotovibrational energies, and lifetime as a function of temperature have been evaluated...

article

Selective Emergence of the Halogen Bond in Ground and Excited States of Noble‐Gas–Chlorine Systems

Fernando Pirani, David Cappelletti, Stefano Falcinelli, Diego Cesario, more

Angewandte Chemie International Edition > 58 > 13 > 4195 - 4199

Molecular‐beam scattering experiments and theoretical calculations prove the nature, strength, and selectivity of the halogen bonds (XB) in the interaction of halogen molecules with the series of noble gas (Ng) atoms. The XB, accompanied by charge transfer from the Ng to the halogen, is shown to take place in, and measurably stabilize, the collinear conformation of the adducts, which thus becomes...

article

Selective Emergence of the Halogen Bond in Ground and Excited States of Noble‐Gas–Chlorine Systems

Fernando Pirani, David Cappelletti, Stefano Falcinelli, Diego Cesario, more

Angewandte Chemie > 131 > 13 > 4239 - 4243

article

Transport cross sections from accurate intermolecular forces

Fernando Pirani, Mario Capitelli, Gianpiero Colonna, Annarita Laricchiuta

Rendiconti Lincei. Scienze Fisiche e Naturali > 2019 > 30 > 1 > 49-56

The experimental investigation of range and strength of the intermolecular interaction in some prototypical systems has been carried out with the molecular beam technique. The data analysis suggested the adoption of a phenomenological approach, useful to formulate the force fields in systems at increasing complexity and whose details required in several applications, including the description of transport...

article

Anisotropic forces and molecular dynamics

Fernando Pirani, Stefano Falcinelli, Franco Vecchiocattivi, Michele Alagia, more

Rendiconti Lincei. Scienze Fisiche e Naturali > 2018 > 29 > 1 > 179-189

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...

article

Methane production by CO2 hydrogenation reaction with and without solid phase catalysis

Stefano Falcinelli, Andrea Capriccioli, Fernando Pirani, Franco Vecchiocattivi, more

Fuel > 2017 > 209 > C > 802-811

Leveraging on the experience gained by designing and assembling a prototype experimental apparatus reusing CO₂ to produce methane in a reaction with H₂, we are developing an alternative innovative cost effective and contaminant resistant synthetic strategy based on the replacement of the solid phase catalysis with a homogeneous gas phase process going through the forming CO₂²⁺molecular dications.

article

The escape of O+ ions from the atmosphere: An explanation of the observed ion density profiles on Mars

Stefano Falcinelli, Fernando Pirani, Michele Alagia, Luca Schio, more

Chemical Physics Letters > 2016 > 666 > C > 1-6

Experimental determinations of the Kinetic Energy Released (KER) for ions, originating by Coulomb explosion of CO₂²⁺ dications produced by double photoionization of CO₂, are reported. The KER are measured by using synchrotron radiation in the range of 34–50eV coupled with electron-ion-ion coincidence technique. For O⁺ and CO⁺, originating by Coulomb explosion of CO₂²⁺, KER are ranging between 1.0–5...

article

Selectivity in the inelastic rotational scattering of hydrogen molecules from graphite

Maria Rutigliano, Fernando Pirani

Chemical Physics > 2016 > 479 > C > 11-19

The inelastic scattering of hydrogen molecules in well-defined roto-vibrational states, impinging a graphite surface from sub-thermal up to hyper-thermal collision energies, has been investigated by using a new Potential Energy Surface, formulated in terms of a recently proposed Improved Lennard Jones model, suitable to describe non-covalent interactions in the full space of the configurations. The...

chapter

Parallel Calculation of Propane Bulk Properties

Alessandro Costantini, Antonio Laganà, Fernando Pirani

Lecture Notes in Computer Science > Computational Science and Its Applications - ICCSA 2006 > Workshop on Structures and Molecular Processes (SMP 2006) > 738-743

The density of propane bulk system (in gas and liquid phase) have been estimated using molecular dynamics calculations. The effect of adopting two different force fields (OPLS/AMBER and Atom-Bond), varying the number of processors and increasing the numbers of molecules has been analysed.

article

Energy transfer dynamics and kinetics of elementary processes (promoted) by gas‐phase CO₂‐N₂ collisions: Selectivity control by the anisotropy of the interaction

Andrea Lombardi, Fernando Pirani, Antonio Laganà, Massimiliano Bartolomei

Journal of Computational Chemistry > 37 > 16 > 1463 - 1475

In this work, we exploit a new formulation of the potential energy and of the related computational procedures, which embodies the coupling between the intra and intermolecular components, to characterize possible propensities of the collision dynamics in energy transfer processes of interest for simulation and control of phenomena occurring in a variety of equilibrium and nonequilibrium environments...

chapter

Ab Initio and Empirical Atom Bond Formulation of the Interaction of the Dimethylether-Ar System

Alessandro Costantini, Antonio Laganà, Fernando Pirani, Assimo Maris, more

Lecture Notes in Computer Science > Computational Science and Its Applications – ICCSA 2005 > Molecular Structures and Processes Workshop > 1046-1053

The main static features of the dimethylether-Ar cluster have been obtained by fitting spectroscopy measurements (with the support of ab initio calculations). The resulting estimates of the cluster structural features are compared with those obtained from a recently proposed atom-bond pairwise additive formulation of the interaction.

chapter

Accurate Quantum Dynamics on Grid Platforms: Some Effects of Long Range Interactions on the Reactivity of N + N₂

Sergio Rampino, Ernesto Garcia, Fernando Pirani, Antonio Laganà

Lecture Notes in Computer Science > Computational Science and Its Applications – ICCSA 2010 > Workshop on Chemistry and Materials Sciences and Technologies (CMST 2010) > 1-12

The potential energy surface of the N + N₂ atom diatom system has been reformulated using the LAGROBO functional form for interpolating ab initio points in the short distance region and using a modified Lennard Jones functional form to model the van der Waals interaction at long range. On the proposed surface extended quantum calculations have been performed using the European Grid platform. The values...

chapter

Small Water Clusters: The Cases of Rare Gas-Water, Alkali Ion-Water and Water Dimer

Margarita Albertí, Antonio Aguilar, Massimiliano Bartolomei, David Cappelletti, more

Lecture Notes in Computer Science > Computational Science and Its Applications – ICCSA 2008 > Workshop on Molecular Simulations Structures and Processes (MOSSAP 2008) > 1026-1035

The role played by the various components of the intermolecular interaction in some clusters involving water molecules is discussed. In particular, the main features of some rare gas-water (Rg-H₂O), alkali ion-water (M⁺-H₂O) and small pure water (H₂O)_n clusters have been investigated and the tendency of multicenter van der Waals components (size repulsion + dispersion-attraction)...

chapter

Molecular Reaction Stereodynamics: In Search of Paths to Overcome Steric Hindrances to Reactivity

Vincenzo Aquilanti, Fernando Pirani, David Cappelletti, Franco Vecchiocattivi, more

NATO Science Series II: Mathematics, Physics and Chemistry > Theory of Chemical Reaction Dynamics > 243-251

Conclusions In the preceding sections we have listed experimental progress and theoretical analysis on the theme of how to overcome obstacles to reactivity by acting on the preexponential (steric factor) ingredient of the Arrhenius equation, a not so often exploited path with respect to the conventional catalysis mechanisms which operate mainly on the activation energy. Our point of view has been...

chapter

From Microscopic to Macroscopic Modeling of Supersonic Seeded Atomic Beam

Savino Longo, Paola Diomede, Annarita Laricchiuta, Gianpiero Colonna, more

Lecture Notes in Computer Science > Computational Science and Its Applications – ICCSA 2008 > Workshop on Molecular Simulations Structures and Processes (MOSSAP 2008) > 1131-1140

Two new techniques have been applied to the study of seeded atomic beams produced by expansion in vacuum. The first technique is a calculation of gas kinetic cross sections based on an improved Lennard-Jones potential. The second one is a new version of the Test Particle Monte Carlo method, able to treat at the same time the flow of majority and seed species in a quasi-continuum flow. Gas kinetic...

chapter

Atom-Bond Additive Potentials for Benzene-Rare Gas Clusters

Margarita Albertí, Antonio Laganà, Fernando Pirani, Massimiliano Porrini, more

Lecture Notes in Computer Science > Computational Science and Its Applications - ICCSA 2006 > Workshop on Structures and Molecular Processes (SMP 2006) > 721-730

In the process of constructing a realistic a priori modeling of the solvation processes of the benzene molecule we have carried out a systematic comparison of the popular atom atom representation of the interaction with the recently proposed atom bond model for the series of benzene-rare gas systems. Calculated static and dynamic properties of this family of systems are discussed.

article

Stereodynamics in the Collisional Autoionization of Water, Ammonia, and Hydrogen Sulfide with Metastable Rare Gas Atoms: Competition Between Intermolecular Halogen and Hydrogen Bonds

Stefano Falcinelli, Alessio Bartocci, Simonetta Cavalli, Fernando Pirani, more

Chemistry – A European Journal > 22 > 2 > 764 - 771

Recent experiments on the title subject, performed with a high‐resolution crossed‐beam apparatus, have provided the total ionization cross sections as a function of the collision energy between noble gas atoms, electronically excited in their metastable states (Ng*), and H₂O, H₂S, and NH₃ reagents, as well as the emitted electron energy spectra. This paper presents a rationalization of all the experimental...

article

Experimental Evidence of Chemical Components in the Bonding of Helium and Neon with Neutral Molecules

David Cappelletti, Alessio Bartocci, Felice Grandinetti, Stefano Falcinelli, more

Chemistry – A European Journal > 21 > 16 > 6234 - 6240

The complexes of helium and neon with gaseous neutral molecules are generally perceived to be van der Waals adducts held together by physical (non‐covalent) forces, owing to the combination of size (exchange) repulsion with dispersion/induction attraction. Molecular beam experiments confirm that this is the case for He–CF₄, Ne–CF₄ adducts, but revealed that the interaction of He and Ne with CCl₄ features...

article

Intermolecular potential energy surfaces for the interaction between H2X (XO, S) and a metastable Ne*(3P2,0) atom

Stefano Falcinelli, Alessio Bartocci, Pietro Candori, Fernando Pirani, more

Chemical Physics Letters > 2014 > 614 > C > 171-175

Potential energy surfaces for the interaction of a Ne^*(³P_2,0) atom with H₂O and H₂S molecules are obtained on the basis of a semi empirical method that has been previously used for some specific orientations in Ne^*(³P_2,0)–H₂O system. The method is now suitable for all orientations and also for Ne^*(³P_2,0)–H₂S system. Interesting features emerge by comparing the two systems and appear related to different...

article

Kinetic Energy Release in molecular dications fragmentation after VUV and EUV ionization and escape from planetary atmospheres

Stefano Falcinelli, Marzio Rosi, Pietro Candori, Franco Vecchiocattivi, more

Planetary and Space Science > 2014 > 99 > Complete > 149-157

The measurements of the Kinetic Energy Release (KER) for various ionic species originating from two-body dissociations reactions, induced by double photoionization of CO ₂ , C ₂ H ₂ and N ₂ O neutral molecular precursors of interest in planetary atmospheres, are reported. The KER distributions as a function of the ultraviolet (UV) photon energy in the range of 30–65eV...

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Search results for: Fernando Pirani

Hydrogen sulphide H₂S and noble gases (Ng = He, Ne, Ar, Kr, Xe, Rn) complexes: A theoretical study of their dynamics, spectroscopy, and interactions

Selective Emergence of the Halogen Bond in Ground and Excited States of Noble‐Gas–Chlorine Systems

Selective Emergence of the Halogen Bond in Ground and Excited States of Noble‐Gas–Chlorine Systems

Transport cross sections from accurate intermolecular forces

Anisotropic forces and molecular dynamics

Methane production by CO2 hydrogenation reaction with and without solid phase catalysis

The escape of O+ ions from the atmosphere: An explanation of the observed ion density profiles on Mars

Selectivity in the inelastic rotational scattering of hydrogen molecules from graphite

Parallel Calculation of Propane Bulk Properties

Energy transfer dynamics and kinetics of elementary processes (promoted) by gas‐phase CO₂‐N₂ collisions: Selectivity control by the anisotropy of the interaction

Ab Initio and Empirical Atom Bond Formulation of the Interaction of the Dimethylether-Ar System

Accurate Quantum Dynamics on Grid Platforms: Some Effects of Long Range Interactions on the Reactivity of N + N₂

Small Water Clusters: The Cases of Rare Gas-Water, Alkali Ion-Water and Water Dimer

Molecular Reaction Stereodynamics: In Search of Paths to Overcome Steric Hindrances to Reactivity

From Microscopic to Macroscopic Modeling of Supersonic Seeded Atomic Beam

Atom-Bond Additive Potentials for Benzene-Rare Gas Clusters

Stereodynamics in the Collisional Autoionization of Water, Ammonia, and Hydrogen Sulfide with Metastable Rare Gas Atoms: Competition Between Intermolecular Halogen and Hydrogen Bonds

Experimental Evidence of Chemical Components in the Bonding of Helium and Neon with Neutral Molecules

Intermolecular potential energy surfaces for the interaction between H2X (XO, S) and a metastable Ne*(3P2,0) atom

Kinetic Energy Release in molecular dications fragmentation after VUV and EUV ionization and escape from planetary atmospheres

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