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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61989100:27120/22:10249565 RIV/61989100:27240/22:10249565

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

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

<a href="/cs/project/LQ1602" target="_blank" >LQ1602: IT4Innovations excellence in science</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

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

1463-9084

Svazek periodika

24

Číslo periodika v rámci svazku

únor

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

6915-6925

Kód UT WoS článku

000765389800001

EID výsledku v databázi Scopus

2-s2.0-85126931751