Non-adiabatic dynamics combining Ehrenfest, decoherence, and multiscale approaches applied to ionic rare-gas clusters photodissociation, post-ionization fragmentation, and collisions

0502591 - ÚGN 2020 RIV NL eng J - Journal Article
Kalus, R. - Janeček, Ivan - Gadéa, F. X.
Non-adiabatic dynamics combining Ehrenfest, decoherence, and multiscale approaches applied to ionic rare-gas clusters photodissociation, post-ionization fragmentation, and collisions.
Computational and Theoretical Chemistry. Roč. 1153, 1 April 2019 (2019), s. 54-64. ISSN 2210-271X. E-ISSN 1872-7999
R&D Projects: GA MŠMT(CZ) LO1406; GA MŠMT(CZ) LM2015084
Grant - others:Ga MŠk(CZ) LM2015070
Institutional support: RVO:68145535
Keywords : non-adiabatic dynamics * mean-field approach * diatomics-in-molecules * rare-gas cluster cations
OECD category: Chemical process engineering
Impact factor: 1.605, year: 2019
Method of publishing: Limited access
https://www.sciencedirect.com/science/article/pii/S2210271X19300611?via%3Dihub

Methodological approaches for realistic modeling of non-adiabatic processes are reviewed and selected applications are discussed. The methods are based on a hybrid approach with heavy atomic nuclei treated classically and light electrons described quantum mechanically. The core of the methodology consists in Ehrenfest’s mean-field approach enhanced by a model inclusion of quantum decoherence. Approximate treatment of long-time evolutions is also proposed for the cases where direct dynamical calculations become computationally impracticable. Specific applications to ionic clusters of rare gases, based on effective, low-dimensional Hamiltonians built within the diatomics-in-molecules methodology, prove the strengths and applicability of the developed methods in various fields like photodissociation, post-ionization fragmentation, and collisions.
Permanent Link: http://hdl.handle.net/11104/0294493