Non-adiabatic Quantum Dynamics of the Dissociative Charge Transfer He++H2 → He+H+H+

Autor: Dario De Fazio, Alfredo Aguado, Carlo Petrongolo

Publikováno v: Frontiers in Chemistry, Vol 7 (2019)

We present the non-adiabatic, conical-intersection quantum dynamics of the title collision where reactants and products are in the ground electronic states. Initial-state-resolved reaction probabilities, total integral cross sections, and rate consta

Externí odkaz: https://doaj.org/article/2c3b18e965b6481289d47632a593bfd1

Non-adiabatic quantum dynamics of the electronic quenching OH(A

Autor: Pablo, Gamallo, Alexandre, Zanchet, F Javier, Aoiz, Carlo, Petrongolo

Publikováno v: Physical chemistry chemical physics : PCCP. 22(30)

We present the dynamics of the electronic quenching OH(A2Σ+) + Kr(1S) → OH(X2Π) + Kr(1S), with OH(A2Σ+) in the ground ro-vibrational state. This study relies on a new non-adiabatic quantum theory that uses three diabatic electronic states Σ+, �

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::85d52e4533374a68c3f5795f41be8c39
https://pubmed.ncbi.nlm.nih.gov/32685952

Born–Oppenheimer and Renner–Teller coupled-channel quantum reaction dynamics of O(3P) + H2+(X2Σg+) collisions

Autor: Miguel González, Carlo Petrongolo, Paolo Defazio, Pablo Gamallo, Miguel Paniagua

Publikováno v: Biblos-e Archivo. Repositorio Institucional de la UAM
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We present Born-Oppenheimer (BO) and Renner-Teller (RT) time dependent quantum dynamics studies of the reactions O(3P) + H2+(X2Σg+) → OH+(X3Σ-) + H(2S) and OH(X2Π) + H+. We consider the OH2+ X˜2A″ and Ã2A′ electronic states that correlate

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9518e339b8b5e3491dd654d479cce294
https://doi.org/10.1039/c5cp03451e

Nonadiabatic Renner-Teller Quantum Dynamics Of Oh(X-2 Pi) + H+ Reactive Collisions

Autor: Paolo Defazio, Carlo Petrongolo, Pablo Gamallo, Sinan Akpinar

Publikováno v: PCCP. Physical chemistry chemical physics
19 (2017): 4454–4461. doi:10.1039/c6cp07756k
info:cnr-pdr/source/autori:Gamallo, Pablo; Akpinar, Sinan; Defazio, Paolo; Petrongolo, Carlo/titolo:Nonadiabatic Renner-Teller quantum dynamics of OH(X-2 Pi) + H+ reactive collisions/doi:10.1039%2Fc6cp07756k/rivista:PCCP. Physical chemistry chemical physics (Print)/anno:2017/pagina_da:4454/pagina_a:4461/intervallo_pagine:4454–4461/volume:19

Following previous studies on the O(P-3) + H2(+)(X-2 Sigma(+)(g)) collisions, we present the nonadiabatic quantum dynamics of the reactions OH(X-2 Pi) + H'(+) -> OH'(X2P) + H+, exchange (e), -> OH+(X-3 Sigma(-)) + H'(S-2), quenching (q), and -> OH' +

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7978143b37344283c4e94388ed97fa93
https://aperta.ulakbim.gov.tr/record/51123

Quantum mechanical and quasiclassical Born–Oppenheimer dynamics of the reaction N2 on the N2O and surfaces

Autor: Pablo Gamallo, Fabrizio Esposito, Paolo Defazio, Ramón Sayós, I. Armenise, Carlo Petrongolo, Sinan Akpinar

Publikováno v: Chemical Physics. 398:81-89

We present the quantum mechanical (QM) and quasiclassical trajectory (QCT) dynamics of the title reaction on two uncoupled surfaces, using a wavepacket (WP) method and considering some N 2 ( v , j ) vibrational and rotational states. The reaction is

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::80df2e2bdb41a90761899a3b1ea3a311
https://doi.org/10.1016/j.chemphys.2011.05.005