Modeling of photoabsorption spectra of small helium cluster cations through ab initio and semi-empirical approaches. A comparative study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F21%3A10248033" target="_blank" >RIV/61989100:27740/21:10248033 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S0301010421001725?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0301010421001725?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.chemphys.2021.111261" target="_blank" >10.1016/j.chemphys.2021.111261</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Modeling of photoabsorption spectra of small helium cluster cations through ab initio and semi-empirical approaches. A comparative study

Popis výsledku v původním jazyce

A comparative study has been performed to assess the reliability of a diatomics-in-molecules (DIM) representation of the potential energy surfaces in calculations of the photoabsorption spectra of selected charged helium clusters, He+N (N = 3, 4,10). Results of the computationally cheap DIM approach have been compared to data resulting from accurate ab initio methods (MRCI, EOM-CCSD) and extended basis sets (up to d-aug-cc-pVQZ). Both single-point calculations and averaged photoabsorption spectra calculations have been performed to observe the effect of approximations employed within the DIM approach. DIM predictions of photoabsorption spectra are in a fairly good agreement with the ab initio ones, which seems to indicate that the semi-empirical DIM approach is suitable for simulating larger ionic helium clusters for which more elaborate ab initio models are not practicable.

Název v anglickém jazyce

Modeling of photoabsorption spectra of small helium cluster cations through ab initio and semi-empirical approaches. A comparative study

Popis výsledku anglicky

A comparative study has been performed to assess the reliability of a diatomics-in-molecules (DIM) representation of the potential energy surfaces in calculations of the photoabsorption spectra of selected charged helium clusters, He+N (N = 3, 4,10). Results of the computationally cheap DIM approach have been compared to data resulting from accurate ab initio methods (MRCI, EOM-CCSD) and extended basis sets (up to d-aug-cc-pVQZ). Both single-point calculations and averaged photoabsorption spectra calculations have been performed to observe the effect of approximations employed within the DIM approach. DIM predictions of photoabsorption spectra are in a fairly good agreement with the ab initio ones, which seems to indicate that the semi-empirical DIM approach is suitable for simulating larger ionic helium clusters for which more elaborate ab initio models are not practicable.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

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

2021

Kód důvěrnosti údajů

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

Název periodika

Chemical Physics

ISSN

0301-0104

e-ISSN

—

Svazek periodika

549

Číslo periodika v rámci svazku

September

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

12

Strana od-do

—

Kód UT WoS článku

000675897100008

EID výsledku v databázi Scopus

2-s2.0-85109525860