Thermodynamics of small mercury clusters and the role of electronically excited states: a case study on Hg-13

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F22%3A10249565" target="_blank" >RIV/61989100:27740/22:10249565 - isvavai.cz</a>
Alternative codes found
RIV/61989100:27120/22:10249565 RIV/61989100:27240/22:10249565
Result on the web
<a href="https://pubs.rsc.org/en/content/articlelanding/2022/CP/D1CP04652G" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2022/CP/D1CP04652G</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d1cp04652g" target="_blank" >10.1039/d1cp04652g</a>

Result language
angličtina
Original language name
Thermodynamics of small mercury clusters and the role of electronically excited states: a case study on Hg-13
Original language description
Classical Monte Carlo simulations in the isothermal-isobaric ensemble have been performed for the Hg-13 cluster with the main emphasis paid to structural changes in this cluster induced by elevated temperature and pressure. Broad ranges of temperatures and pressures have been considered so that a comprehensive picture of the structural changes in Hg-13 could be obtained and represented in the form of a phase diagram constructed in the temperature-pressure plane. The effect of the complex electronic structure of the cluster on its electronic ground state potential energy surface and equilibrium thermodynamics has been studied within a semi-empirical electronic structure model based on the diatomics-in-molecules approach. The involvement of (three) lowest excited electronic states has been revealed while the higher excited states available within this model do not contribute.
Czech name
—
Czech description
—

Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Project
<a href="/en/project/LQ1602" target="_blank" >LQ1602: IT4Innovations excellence in science</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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