Potential Energy and Free Energy Surfaces of the Formic Acid Dimer: Correlared ab initio Calculations and Molecular Dynamics Simulations.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F02%3A54020026" target="_blank" >RIV/61388955:_____/02:54020026 - 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
Potential Energy and Free Energy Surfaces of the Formic Acid Dimer: Correlared ab initio Calculations and Molecular Dynamics Simulations.
Original language description
A theoretical study of the potential energy surface(PES) and free energy surface(FES) of the formic acid dimer was performed. A constants energy molecular dynamics/quenching technique was employed to scan the PES and the results were compared with ab initio calculations at the MP2 and the resolution of the identity (RI) approximation MP2 (RIMP2) levels of theory. Long runs of molecular dynamics/quenching calculation allowed us to evaluate the FES. The first local minimum on the PES becomes the most populated structure at higher temperature.
Czech name
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Czech description
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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
<a href="/en/project/LN00A032" target="_blank" >LN00A032: Structure and dynamics of complex molecular systems and biomolecules</a><br>
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
2002
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
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Volume of the periodical
4
Issue of the periodical within the volume
N/A
Country of publishing house
GB - UNITED KINGDOM
Number of pages
4
Pages from-to
2119-2122
UT code for WoS article
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EID of the result in the Scopus database
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