Photoabsorption spectra of small mercury clusters: A computational study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27240%2F18%3A10239596" target="_blank" >RIV/61989100:27240/18:10239596 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27740/18:10239596

Výsledek na webu

<a href="https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp04858d#!divAbstract" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp04858d#!divAbstract</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c8cp04858d" target="_blank" >10.1039/c8cp04858d</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Photoabsorption spectra of small mercury clusters: A computational study

Popis výsledku v původním jazyce

Photoabsorption spectra of small HgN clusters (N = 2-5) have been calculated using a diatomics-in-molecules interaction model and an atoms-in-molecules approach for transition probability calculations. Absorption cross-sections are provided over a broad range of photon energies, Ephot = 4.0-7.5 eV, as calculated for various cluster temperatures ranging between T = 0 K and T = 40 K. Quantum as well as temperature-induced delocalization of nuclear positions has been taken into account at various levels using classical and quantum (path-integral) Monte Carlo methods as well as sampling from the square of cluster vibrational ground-state wavefunctions. A thorough comparison of the calculated data with available experimental records is also provided. (C) the Owner Societies 2018.

Název v anglickém jazyce

Photoabsorption spectra of small mercury clusters: A computational study

Popis výsledku anglicky

Photoabsorption spectra of small HgN clusters (N = 2-5) have been calculated using a diatomics-in-molecules interaction model and an atoms-in-molecules approach for transition probability calculations. Absorption cross-sections are provided over a broad range of photon energies, Ephot = 4.0-7.5 eV, as calculated for various cluster temperatures ranging between T = 0 K and T = 40 K. Quantum as well as temperature-induced delocalization of nuclear positions has been taken into account at various levels using classical and quantum (path-integral) Monte Carlo methods as well as sampling from the square of cluster vibrational ground-state wavefunctions. A thorough comparison of the calculated data with available experimental records is also provided. (C) the Owner Societies 2018.

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

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

2018

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

—

Svazek periodika

20

Číslo periodika v rámci svazku

45

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

28871-28880

Kód UT WoS článku

000451089900049

EID výsledku v databázi Scopus

2-s2.0-85056803552