Advanced search
Start date
Betweenand

Semiclassical non-adiabatic dynamics of transient anions

Grant number: 15/23792-5
Support type:Scholarships in Brazil - Post-Doctorate
Effective date (Start): May 01, 2016
Effective date (End): October 31, 2018
Field of knowledge:Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics
Principal researcher:Marco Aurelio Pinheiro Lima
Grantee:Fábris Kossoski
Home Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Associated scholarship(s):16/21880-7 - Implementation of finite lifetimes of transient anions into semiclassical dynamics simulations, BE.EP.PD

Abstract

The formation of a transient anion, generated from the capture of a low-energy electron by a molecule, triggers off a nuclear dynamics that may lead to its dissociation, in a process called dissociative electron attachment (DEA). Despite of its recognized importance in astrophysics, biology and in several technological applications, and the abundant experimental data, theoretical descriptions of the phenomenon are still very scarce. In this project we propose a new theoretical framework to describe the DEA process, which is founded on semiclassical dynamics calculations of the anion states that initiate dissociation. The nuclei will be propagated classically along potential energy curves computed on-the-fly, while non-adiabatic effects will be incorporated with the surface-hopping technique. The main difficulty in adapting this approach to the dynamics of transient anions lies in properly describing the probability of electron autodetachment. We propose to account for autoionization through a strategy that combines scattering and bound state calculations. The former method, more computationally demanding, will supply the lifetime model, whereas the latter, faster method, will be used to compute the lifetimes throughout the dynamics simulation. The proposed methodology will be applied to investigate DEA of chloroethane and chloroethene, which can be regarded as prototypes for the direct and indirect mechanisms of DEA. Once the methodology is developed, it will consist in a new and robust tool for probing electron induced processes in molecules, providing a mechanistic view on the relaxing mechanism of transient anions.

News published in Agência FAPESP Newsletter about the scholarship:
Articles published in other media outlets (0 total):
More itemsLess items
VEICULO: TITULO (DATA)
VEICULO: TITULO (DATA)

Scientific publications (9)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
FALKOWSKI, ALAN GUILHERME; LIMA, MARCO A. P.; KOSSOSKI, FABRIS. Electronic excitation of ethanol by low-energy electron impact. Journal of Chemical Physics, v. 152, n. 24 JUN 28 2020. Web of Science Citations: 0.
KOSSOSKI, F.; VARELLA, M. T. DO N.; BARBATTI, M. On-the-fly dynamics simulations of transient anions. Journal of Chemical Physics, v. 151, n. 22 DEC 14 2019. Web of Science Citations: 1.
DA COSTA, R. F.; RUIVO, J. C.; KOSSOSKI, F.; VARELLA, M. T. DO N.; BETTEGA, M. H. F.; JONES, D. B.; BRUNGER, M. J.; LIMA, M. A. P. An ab initio investigation for elastic and electronically inelastic electron scattering from para-benzoquinone. Journal of Chemical Physics, v. 149, n. 17 NOV 7 2018. Web of Science Citations: 3.
JONES, D. B.; DA COSTA, R. F.; KOSSOSKI, F.; VARELLA, M. T. DO N.; BETTEGA, M. H. F.; GARCIA, G.; BLANCO, F.; WHITE, R. D.; LIMA, M. A. P.; BRUNGER, M. J. Integral elastic, vibrational-excitation, electronic-state excitation, ionization, and total cross sections for electron scattering from para-benzoquinone. Journal of Chemical Physics, v. 148, n. 20 MAY 28 2018. Web of Science Citations: 2.
JONES, D. B.; DA COSTA, R. F.; KOSSOSKI, F.; VARELLA, M. T. DO N.; BETTEGA, M. H. F.; FERREIRA DA SILVA, F.; LIMAO-VIEIRA, P.; GARCIA, G.; LIMA, M. A. P.; WHITE, R. D.; BRUNGER, M. J. Electron-impact electronic-state excitation of para-benzoquinone. Journal of Chemical Physics, v. 148, n. 12 MAR 28 2018. Web of Science Citations: 4.
JONES, D. B.; BLANCO, F.; GARCIA, G.; DA COSTA, R. F.; KOSSOSKI, F.; VARELLA, M. T. DO N.; BETTEGA, M. H. F.; LIMA, M. A. P.; WHITE, R. D.; BRUNGER, M. J. Elastic scattering and vibrational excitation for electron impact on&IT para&IT-benzoquinone. Journal of Chemical Physics, v. 147, n. 24 DEC 28 2017. Web of Science Citations: 6.
CORNETTA, L. M.; KOSSOSKI, F.; VARELLA, M. T. DO N. Transient anion spectra of the potential radiosensitizers 5-cyanateuracil and 5-thiocyanateuracil. Journal of Chemical Physics, v. 147, n. 21 DEC 7 2017. Web of Science Citations: 2.
KOSSOSKI, F.; VARELLA, M. T. DO N. How does methylation suppress the electron-induced decomposition of 1-methyl-nitroimidazoles?. Journal of Chemical Physics, v. 147, n. 16 OCT 28 2017. Web of Science Citations: 4.
KOSSOSKI, F.; VARELLA, M. T. DO N. Precursor anion states in dissociative electron attachment to chlorophenol isomers. Journal of Chemical Physics, v. 145, n. 4 JUL 28 2016. Web of Science Citations: 4.

Please report errors in scientific publications list by writing to: cdi@fapesp.br.