On-the-fly dynamics simulations of transient anions

Autor(es)

Kossoski, F. ^[1] ; Varella, M. T. do N. ^[2] ; Barbatti, M. ^[1]

Afiliação do(s) autor(es)

^[1] Aix Marseille Univ, ICR, CNRS, Marseille - France

^[2] Univ Sao Paulo, Inst Phys, Rua Matao 1731, BR-05508090 Sao Paulo, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Journal of Chemical Physics; v. 151, n. 22 DEC 14 2019.
• Citações Web of Science: 1

Resumo

A novel theoretical framework for describing the dynamics of transient anions is presented. An ensemble of classical trajectories is propagated on-the-fly, where resonance energies are computed with bound state techniques, and resonance widths are modeled with a combination of bound state and scattering calculations. The methodology was benchmarked against quantum dynamics results for model potential energy curves, and excellent agreement was attained. As a first application, we considered the electron induced dissociation of chloroethane. We found that electron attachment readily stretches the C-Cl bond, which stabilizes the transient anion within similar to 10 fs and leads to the release of fast chloride ions. Both magnitude and shape of the computed dissociative electron attachment cross sections are very similar to the available experimental data, even though we found the results to be very sensitive on the accuracy of the underlying methods. These encouraging results place the proposed methodology as a promising approach for studies on transient anions' dynamics of medium sized molecules. (AU)

• Processo FAPESP: 16/21880-7 - Implementação de tempos de vida finitos de ânions transientes em simulações de dinâmica semiclássica
• Beneficiário: Fábris Kossoski
• Modalidade de apoio: Bolsas no Exterior - Estágio de Pesquisa - Pós-Doutorado
• Processo FAPESP: 15/23792-5 - Dinâmica semiclássica não-adiabática de ânions transientes
• Beneficiário: Fábris Kossoski
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 17/24145-9 - Transientes moleculares aniônicos e positrônicos
• Beneficiário: Andre de Pinho Vieira
• Modalidade de apoio: Auxílio à Pesquisa - Regular