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

Result code in 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>

Alternative codes found

RIV/61989100:27740/17:10237549

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

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

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2017

Confidentiality

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

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Volume of the periodical

19

Issue of the periodical within the volume

37

Country of publishing house

GB - UNITED KINGDOM

Number of pages

19

Pages from-to

25423-25440

UT code for WoS article

000412271600020

EID of the result in the Scopus database

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