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Implementation of finite lifetimes of transient anions into semiclassical dynamics simulations

Grant number: 16/21880-7
Support Opportunities:Scholarships abroad - Research Internship - Post-doctor
Effective date (Start): May 01, 2017
Effective date (End): April 30, 2018
Field of knowledge:Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics
Principal Investigator:Marco Aurelio Pinheiro Lima
Grantee:Fábris Kossoski
Supervisor: Mario Cesar Barbatti
Host Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Research place: Aix-Marseille Université (AMU), France  
Associated to the scholarship:15/23792-5 - Semiclassical non-adiabatic dynamics of transient anions, BP.PD

Abstract

Electron-induced vibrational dynamics of molecules usually give rise to rich physico-chemical processes, by means of transient anion states. Usual theoretical descriptions of the dynamics of these resonant anions are still limited either to very small molecules or to very simplified models. We have recently proposed a novel approach to the problem, which is based on the classical propagation of the nuclei on potential energy surfaces computed on-the-fly, while non-adiabatic effects are treated with the surface hopping technique, and the autodetachment probability is included through a model that requires the evaluation of resonances energies. This project comprises the computational implementation stage of our strategy into the existing Newton-X code. The methodology will initially be applied to model potential energy surfaces, for which the results shall be compared to numerically exact solutions obtained by nuclear wavepacket propagation. We should consider a set of representative models, varying the dimensionality, the number of states and the strength of the non-adiabatic couplings. Since the electron detachment process can be described either deterministically or stochastically, we shall also address in which classes of applications each scheme is expected to present the best computational performance. Benchmarking the semiclassical against the quantum dynamics results will serve as a guideline towards a robust and efficient implementation, and will ultimately demonstrate the advantages and limitations of our proposed approach to the description of transient anions. (AU)

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Scientific publications
(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)
KOSSOSKI, FABRIS; BARBATTI, MARIO. Nuclear Ensemble Approach with Importance Sampling. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 14, n. 6, p. 3173-3183, . (16/21880-7)
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, . (16/21880-7, 15/23792-5, 17/24145-9)

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