Simulations of light induced processes in water based on ab initio path integrals molecular dynamics. II. Photoionization

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F11%3A43882861" target="_blank" >RIV/60461373:22340/11:43882861 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1063/1.3649943" target="_blank" >http://dx.doi.org/10.1063/1.3649943</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/1.3649943" target="_blank" >10.1063/1.3649943</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Simulations of light induced processes in water based on ab initio path integrals molecular dynamics. II. Photoionization

Popis výsledku v původním jazyce

We have applied ab initio based reflection principle to simulate photoelectron spectra of small water clusters, ranging from monomer to octamer. The role of quantum and thermal effects on the structure of the water photoelectron spectra is discussed within the ab initio path integral molecular dynamics (PIMD) framework. We have used the PIMD method with up to 40 beads to sample the ground state quantum distribution at temperature T = 180 K. We have thoroughly tested the performance of various density functionals (B3LYP, BHandHLYP, M06HF, BNL, LC-?PBE, and CAM-B3LYP) for the ionization process description. The benchmarking based on a comparison of simulated photoelectron spectra to experimental data and high level equation-of-motion ionization potentialcoupled clusters with singles and doubles calculations has singled out the BHandHLYP and LC-?PBE functionals as the most reliable ones for simulations of light induced processes in water. The good performance of the density functional th

Název v anglickém jazyce

Simulations of light induced processes in water based on ab initio path integrals molecular dynamics. II. Photoionization

Popis výsledku anglicky

We have applied ab initio based reflection principle to simulate photoelectron spectra of small water clusters, ranging from monomer to octamer. The role of quantum and thermal effects on the structure of the water photoelectron spectra is discussed within the ab initio path integral molecular dynamics (PIMD) framework. We have used the PIMD method with up to 40 beads to sample the ground state quantum distribution at temperature T = 180 K. We have thoroughly tested the performance of various density functionals (B3LYP, BHandHLYP, M06HF, BNL, LC-?PBE, and CAM-B3LYP) for the ionization process description. The benchmarking based on a comparison of simulated photoelectron spectra to experimental data and high level equation-of-motion ionization potentialcoupled clusters with singles and doubles calculations has singled out the BHandHLYP and LC-?PBE functionals as the most reliable ones for simulations of light induced processes in water. The good performance of the density functional th

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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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

2011

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

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Svazek periodika

135

Číslo periodika v rámci svazku

15

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

13

Strana od-do

154302

Kód UT WoS článku

000296516800021

EID výsledku v databázi Scopus

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