Evaluation of Uncertainty of Ideal-Gas Entropy and Heat Capacity Calculations by Density Functional Theory (DFT) for Molecules Containing Symmetrical Internal Rotors

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F13%3A43895428" target="_blank" >RIV/60461373:22340/13:43895428 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68378271:_____/13:00437069

Výsledek na webu

<a href="http://dx.doi.org/10.1021/je4001558" target="_blank" >http://dx.doi.org/10.1021/je4001558</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/je4001558" target="_blank" >10.1021/je4001558</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Evaluation of Uncertainty of Ideal-Gas Entropy and Heat Capacity Calculations by Density Functional Theory (DFT) for Molecules Containing Symmetrical Internal Rotors

Popis výsledku v původním jazyce

The uncertainty of thermophysical data is indispensable information when reporting both experimental and calculated values. In this paper, we present an evaluation of the uncertainty of the ideal-gas entropy and heat capacity calculations by density functional theory (DFT) for molecules containing symmetrical internal rotors. The rigid-rotor harmonic oscillator (RRHO) and one-dimensional hindered rotor (1-DHR) models are compared as well as the effect of the scale factors employed. The calculations of the standard ideal-gas entropy (Sg0) are performed for a selected set of 33 molecules for which reliable reference data were found in the literature. The RRHO model provides Sg0 with the absolute average percentage deviations (sigma r) about 2 % from thereference data. Scaling the frequencies does not lead to any improvement when using the RRHO model. A significant improvement is achieved when the 1-DHR model and scale factors for low and high frequencies are applied simultaneously (sigm

Název v anglickém jazyce

Evaluation of Uncertainty of Ideal-Gas Entropy and Heat Capacity Calculations by Density Functional Theory (DFT) for Molecules Containing Symmetrical Internal Rotors

Popis výsledku anglicky

The uncertainty of thermophysical data is indispensable information when reporting both experimental and calculated values. In this paper, we present an evaluation of the uncertainty of the ideal-gas entropy and heat capacity calculations by density functional theory (DFT) for molecules containing symmetrical internal rotors. The rigid-rotor harmonic oscillator (RRHO) and one-dimensional hindered rotor (1-DHR) models are compared as well as the effect of the scale factors employed. The calculations of the standard ideal-gas entropy (Sg0) are performed for a selected set of 33 molecules for which reliable reference data were found in the literature. The RRHO model provides Sg0 with the absolute average percentage deviations (sigma r) about 2 % from thereference data. Scaling the frequencies does not lead to any improvement when using the RRHO model. A significant improvement is achieved when the 1-DHR model and scale factors for low and high frequencies are applied simultaneously (sigm

Druh

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

CEP obor

BJ - Termodynamika

OECD FORD obor

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Projekt

<a href="/cs/project/ME10049" target="_blank" >ME10049: Přesná měření tlaku nasycených par materiálů pro elektroniku a optické povlaky</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2013

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Engineering Data

ISSN

0021-9568

e-ISSN

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Svazek periodika

58

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

1382-1390

Kód UT WoS článku

000318891600043

EID výsledku v databázi Scopus

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