Fragmentation of KrN+ clusters after electron impact ionization II. Long-time dynamics simulations of Kr7+ evolution and the role of initial electronic excitation

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68145535%3A_____%2F17%3A00478084" target="_blank" >RIV/68145535:_____/17:00478084 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27740/17:10237549

Výsledek na webu

<a href="http://pubs.rsc.org/en/content/articlelanding/2014/cp/c7cp03940a#!divAbstract" target="_blank" >http://pubs.rsc.org/en/content/articlelanding/2014/cp/c7cp03940a#!divAbstract</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/C7CP03940A" target="_blank" >10.1039/C7CP03940A</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Fragmentation of KrN+ clusters after electron impact ionization II. Long-time dynamics simulations of Kr7+ evolution and the role of initial electronic excitation

Popis výsledku v původním jazyce

Long time simulations, up to 100 ns, have been performed for the fragmentation of Kr7+ clusters after electron impact ionization. They rely on DIM approaches and hybrid non-adiabatic dynamics combining mean field and decoherence driven either by Tully fewest switches (TFS) algorithm or through electronic amplitude (AMP) calculations. With both methods, for the first time, when the initial electronic excited state belongs to group II correlating to P1/2 atomic ions, the fragmentation ratio in mainly monomer and dimer ions agrees very well with known experimental results. A complex non-adiabatic dynamics is found where initial neutral monomer evaporations due to gradual deexcitation over electronic states of group II are followed by a non-adiabatic transition across a wide energy gap of the spin–orbit origin to electronic states of group I. The resulting excess of kinetic energy causes the final fragmentation of charged intermediate fragments to stable ionic monomers or dimers. Characteristic times of these processes have been estimated. The kinetic energy distribution of the neutral and ionic monomers (the dominating final fragments) has been analyzed in detail. Interestingly they exhibit some signature of the initial excited electronic state which could allow for an experimental identification.

Název v anglickém jazyce

Fragmentation of KrN+ clusters after electron impact ionization II. Long-time dynamics simulations of Kr7+ evolution and the role of initial electronic excitation

Popis výsledku anglicky

Long time simulations, up to 100 ns, have been performed for the fragmentation of Kr7+ clusters after electron impact ionization. They rely on DIM approaches and hybrid non-adiabatic dynamics combining mean field and decoherence driven either by Tully fewest switches (TFS) algorithm or through electronic amplitude (AMP) calculations. With both methods, for the first time, when the initial electronic excited state belongs to group II correlating to P1/2 atomic ions, the fragmentation ratio in mainly monomer and dimer ions agrees very well with known experimental results. A complex non-adiabatic dynamics is found where initial neutral monomer evaporations due to gradual deexcitation over electronic states of group II are followed by a non-adiabatic transition across a wide energy gap of the spin–orbit origin to electronic states of group I. The resulting excess of kinetic energy causes the final fragmentation of charged intermediate fragments to stable ionic monomers or dimers. Characteristic times of these processes have been estimated. The kinetic energy distribution of the neutral and ionic monomers (the dominating final fragments) has been analyzed in detail. Interestingly they exhibit some signature of the initial excited electronic state which could allow for an experimental identification.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2017

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Svazek periodika

19

Číslo periodika v rámci svazku

37

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

19

Strana od-do

25423-25440

Kód UT WoS článku

000412271600020

EID výsledku v databázi Scopus

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