Analysis of Uncertainty in the Calculation of Ideal-Gas Thermodynamic Properties Using the One-Dimensional Hindered Rotor (1-DHR) Model
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F17%3A43914525" target="_blank" >RIV/60461373:22340/17:43914525 - isvavai.cz</a>
Výsledek na webu
<a href="https://pubs.acs.org/doi/10.1021/acs.jced.6b00757" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jced.6b00757</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jced.6b00757" target="_blank" >10.1021/acs.jced.6b00757</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Analysis of Uncertainty in the Calculation of Ideal-Gas Thermodynamic Properties Using the One-Dimensional Hindered Rotor (1-DHR) Model
Popis výsledku v původním jazyce
The uncertainty analysis of the calculation of ideal-gas thermodynamic properties using the one-dimensional hindered rotor (1-DHR), which is designed for quantum chemical treatment of internal rotations, is presented. The sensitivity of ideal-gas heat capacities and entropies to the input;parameters of the 1-DHR model, that is, the reduced moments of inertia and barriers to internal rotation, is analyzed and evaluated. The calculations of energy barriers to internal rotations using the B3-LYP functional coupled with six basis sets and the empirical D3 correction accounting for dispersion interactions for a set of 60 molecular structures containing internal rotation motions were also performed, compared with available experimental values, and statistically evaluated to estimate the impact of Uncertainty associated with the calculated barriers to internal rotation (15% on, average, underestimated, in two-thirds of cases) on ideal-gas thermodynamic properties.
Název v anglickém jazyce
Analysis of Uncertainty in the Calculation of Ideal-Gas Thermodynamic Properties Using the One-Dimensional Hindered Rotor (1-DHR) Model
Popis výsledku anglicky
The uncertainty analysis of the calculation of ideal-gas thermodynamic properties using the one-dimensional hindered rotor (1-DHR), which is designed for quantum chemical treatment of internal rotations, is presented. The sensitivity of ideal-gas heat capacities and entropies to the input;parameters of the 1-DHR model, that is, the reduced moments of inertia and barriers to internal rotation, is analyzed and evaluated. The calculations of energy barriers to internal rotations using the B3-LYP functional coupled with six basis sets and the empirical D3 correction accounting for dispersion interactions for a set of 60 molecular structures containing internal rotation motions were also performed, compared with available experimental values, and statistically evaluated to estimate the impact of Uncertainty associated with the calculated barriers to internal rotation (15% on, average, underestimated, in two-thirds of cases) on ideal-gas thermodynamic properties.
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10403 - Physical chemistry
Návaznosti výsledku
Projekt
<a href="/cs/project/GA15-07912S" target="_blank" >GA15-07912S: Nové 2D vrstevnaté chalkogenidové tenké vrstvy a 3D nanostruktury: Syntéza a charakterizace</a><br>
Návaznosti
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Ostatní
Rok uplatnění
2017
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Journal of Chemical Engineering Data
ISSN
0021-9568
e-ISSN
—
Svazek periodika
62
Číslo periodika v rámci svazku
1
Stát vydavatele periodika
US - Spojené státy americké
Počet stran výsledku
11
Strana od-do
445-455
Kód UT WoS článku
000392035300050
EID výsledku v databázi Scopus
2-s2.0-85020704850