Cross-sections, transport coefficients and dissociation rate constants for Kr-2(+) molecular ion interacting with Kr

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27240%2F19%3A10242236" target="_blank" >RIV/61989100:27240/19:10242236 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27740/19:10242236

Výsledek na webu

<a href="https://iopscience.iop.org/article/10.1088/1361-6595/aaebe0" target="_blank" >https://iopscience.iop.org/article/10.1088/1361-6595/aaebe0</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/1361-6595/aaebe0" target="_blank" >10.1088/1361-6595/aaebe0</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Cross-sections, transport coefficients and dissociation rate constants for Kr-2(+) molecular ion interacting with Kr

Popis výsledku v původním jazyce

A hybrid method based on quantum mechanical formalism for electrons and a classical treatment for nuclei was used to study the dynamics of electronically ground state krypton dimer in collision with its parent gas. Two sets of collision cross-sections, namely non-reactive scattering and collision induced dissociation, were calculated from this method by using different sets of atom-atom interaction potentials (neutral-neutral, ion-neutral). These cross-sections were injected in Monte Carlo simulations for the determination of Kr-2(+) mobility, diffusion and dissociation rate constant. It is noteworthy that we also used an inverse method based on JWKB approximation to calculate a global momentum transfer collision cross-section without discerning the inelastic processes as dissociation. Thus, the transport coefficients obtained are also in a pretty good agreement with experimental data. All Monte Carlo simulations were performed at ambient pressure and temperature over a broad range of reduced electric field. Moreover, effects of Kr-2(+) rovibronic excitations were also studied thoroughly in order to improve correlation between theoretical mobility calculations and experimental data available in the literature.

Název v anglickém jazyce

Cross-sections, transport coefficients and dissociation rate constants for Kr-2(+) molecular ion interacting with Kr

Popis výsledku anglicky

A hybrid method based on quantum mechanical formalism for electrons and a classical treatment for nuclei was used to study the dynamics of electronically ground state krypton dimer in collision with its parent gas. Two sets of collision cross-sections, namely non-reactive scattering and collision induced dissociation, were calculated from this method by using different sets of atom-atom interaction potentials (neutral-neutral, ion-neutral). These cross-sections were injected in Monte Carlo simulations for the determination of Kr-2(+) mobility, diffusion and dissociation rate constant. It is noteworthy that we also used an inverse method based on JWKB approximation to calculate a global momentum transfer collision cross-section without discerning the inelastic processes as dissociation. Thus, the transport coefficients obtained are also in a pretty good agreement with experimental data. All Monte Carlo simulations were performed at ambient pressure and temperature over a broad range of reduced electric field. Moreover, effects of Kr-2(+) rovibronic excitations were also studied thoroughly in order to improve correlation between theoretical mobility calculations and experimental data available in the literature.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10305 - Fluids and plasma physics (including surface physics)

Projekt

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

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Plasma Sources Science and Technology

ISSN

0963-0252

e-ISSN

—

Svazek periodika

28

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

13

Strana od-do

—

Kód UT WoS článku

000460826700006

EID výsledku v databázi Scopus

2-s2.0-85063639382