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

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
Simulations of light induced processes in water based on ab initio path integrals molecular dynamics. II. Photoionization
Original language description
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
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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