Calculations of cross-sections, dissociation rate constants and transport coefficients of Xe-2(+) colliding with Xe

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27240%2F19%3A10242294" target="_blank" >RIV/61989100:27240/19:10242294 - isvavai.cz</a>
Alternative codes found
RIV/61989100:27740/19:10242294
Result on the web
<a href="https://pubs.rsc.org/en/content/articlelanding/2019/CP/C9CP00338J#!divAbstract" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2019/CP/C9CP00338J#!divAbstract</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c9cp00338j" target="_blank" >10.1039/c9cp00338j</a>

Result language
angličtina
Original language name
Calculations of cross-sections, dissociation rate constants and transport coefficients of Xe-2(+) colliding with Xe
Original language description
A quantum formalism and classical treatment have been used for electrons and nuclei, respectively, in a hybrid method in order to study the dynamics of electronically ground-state ionic xenon dimer, Xe-2(+), in its parent gas. A semiempirical Diatomics In Molecules approach has been used to model the effective electronic Hamiltonian with different sets of input diatomic potentials (ionic and neutral). Non-reactive scattering and collision induced dissociation cross-sections have first been calculated and then injected in a Monte Carlo code for the simulations of the transport coefficients and dissociation rate constant calculated at ambient temperature and atmospheric pressure. Selected transport coefficients, such as Xe-2(+) mobility for which experimental measurements are available, have been compared to experimental results while transversal and longitudinal diffusion coefficients are compared to pseudo-experimental data obtained from inverse method calculations. Investigation of rotational-vibrational effects and the influence of different sets of ionic and neutral diatomic potentials have been studied.
Czech name
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Czech description
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Type
J<sub>imp</sub> - 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
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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