Benzene dimer: Dynamic structure and thermodynamics derived from on-the-fly ab initio DFT-D molecular dynamic simulations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F08%3A00315725" target="_blank" >RIV/61388963:_____/08:00315725 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Benzene dimer: Dynamic structure and thermodynamics derived from on-the-fly ab initio DFT-D molecular dynamic simulations
Original language description
The dynamic nature of the benzene dimer was explored by on-the-fly molecular dynamics simulations based on the DFT-D method covering the dispersion energy. An all-electron DFT was performed at the BLYP/TZVP level. The parameters in the dispersion correction term were fitted to mimic the benchmark CCSD(T)/complete basis set limit potential energy curves for both the parallel-displaced (PD) and T-shaped (TS) structures of the dimer exactly. A dynamic description is important at temperatures above 10 K, where interconversion between the TS and PD structures is possible and a mixture of these two species exists.
Czech name
Benzen dimer: dynamická struktura a termodynamická data odvozená ab-initio molekulové dynamiky
Czech description
Dymanická struktura benzenu dimeru byla vyšetřována pomocí ab-initio molekulové dynamiky používající DFT-D metodu, která zahrnuje disperzní energii. Parametry disperzní korekce byly fitovány na přesná CCSD(T)/ data určená pro (PD) a T struktury dimeru benzenu. Dynamický popis je významný pro teploty vyšší než 10 K, při kterých dochází k interkonverzi mezi (PD) a T strukturami.
Classification
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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Result continuities
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>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2008
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Theory and Computation
ISSN
1549-9618
e-ISSN
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Volume of the periodical
4
Issue of the periodical within the volume
11
Country of publishing house
US - UNITED STATES
Number of pages
6
Pages from-to
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UT code for WoS article
000260851300004
EID of the result in the Scopus database
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