Precursor state of chemi-ionization reactions and confinement of valence electrons by anisotropic intermolecular forces

Autor: Fernando Pirani, Simonetta Cavalli, Franco Vecchiocattivi, Stefano Falcinelli

Publikováno v: The European Physical Journal D. 75

Abstract Modifications in atomic alignment and in molecular alignment/orientation determine a different structure of the adduct, formed by collisions of reagents, which represents the precursor state of many elementary chemical–physical processes.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b86b8c6dbe21169a635e34c33fe0d3e6
https://doi.org/10.1140/epjd/s10053-021-00113-8

Stereo-dynamical effects in chemi-ionization reactions of atmospheric O2 and N2 molecules promoted by collisions with Ne*(3P2,0) atoms

Autor: Brunetto Giovanni Brunetti, Fernando Pirani, Stefano Falcinelli, Simonetta Cavalli, James M. Farrar, Franco Vecchiocattivi

Publikováno v: Chemical Physics Letters. 778:138813

This letter focuses on general aspects of the stereodynamics of chemi-ionization reactions, triggered by collisions of O2 and N2 molecules with metastable neon atoms. Basic characteristics of the long-range intermolecular forces involved, some of che

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::300f8ca7182b85fda25b108ee66b1627
https://doi.org/10.1016/j.cplett.2021.138813

Benchmark Quantum Mechanical Calculations of Vibrationally Resolved Cross Sections and Rate Constants on ab Initio Potential Energy Surfaces for the F + HD Reaction: Comparisons with Experiments

Autor: Vincenzo Aquilanti, Dario De Fazio, Simonetta Cavalli

Publikováno v: The journal of physical chemistry. A 120 (2016): 5288–5299. doi:10.1021/acs.jpca.6b01471
info:cnr-pdr/source/autori:De Fazio D.; Cavalli S.; Aquilanti V./titolo:Benchmark Quantum Mechanical Calculations of Vibrationally Resolved Cross Sections and Rate Constants on ab Initio Potential Energy Surfaces for the F + HD Reaction: Comparisons with Experiments/doi:10.1021%2Facs.jpca.6b01471/rivista:The journal of physical chemistry. A/anno:2016/pagina_da:5288/pagina_a:5299/intervallo_pagine:5288–5299/volume:120

Quantum scattering calculations within the time-independent approach in an extended interval of energies were performed for the title reaction on four ab initio potential energy surfaces. The calculated integral cross sections, vibrational branching

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::84b2276fa2c149cb6c72fac29a0404c5
https://pubmed.ncbi.nlm.nih.gov/27186680

Benchmarking Chemical reactivity

Autor: Dario De Fazio, Simonetta Cavalli, Vincenzo Aquilanti

Publikováno v: CECAM WORKSHOP: "Molecular chirality from a physical and theoretical chemistry perspective", Losanna (Svizzera), 10-12/10/2016
info:cnr-pdr/source/autori:Dario De Fazio, Simonetta Cavalli, Vincenzo Aquilanti/congresso_nome:CECAM WORKSHOP: "Molecular chirality from a physical and theoretical chemistry perspective"/congresso_luogo:Losanna (Svizzera)/congresso_data:10-12%2F10%2F2016/anno:2016/pagina_da:/pagina_a:/intervallo_pagine

'Exact' quantum mechanical calculations of prototypical chemical reactions are crucial in the development of the molecular dynamics. The direct comparison with the output of molecular beams and kinetic measurements permit to test the accuracy of the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=cnr_________::801f6859c973ce1c5c84d8536cd3f2cd
http://www.cnr.it/prodotto/i/359929

Revisiting the potential energy surface for the He+H2+→HeH++H reaction at the full configuration interaction level

Autor: D. De Fazio, C. N. Ramachandran, Vincenzo Aquilanti, Francesco Tarantelli, Simonetta Cavalli

Publikováno v: Chemical Physics Letters. 469:26-30

A new potential energy surface is proposed for the title reaction. Calculations have been carried out using the full configuration interaction method and an extended basis set. The selection of geometries is based on an earlier paper [P. Palmieri et

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::dfc2d8b8e6b5be61d5b566919a511b21
https://doi.org/10.1016/j.cplett.2008.12.035