Analysis of Uncertainty in the Calculation of Ideal-Gas Thermodynamic Properties Using the One-Dimensional Hindered Rotor (1-DHR) Model

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

Analysis of Uncertainty in the Calculation of Ideal-Gas Thermodynamic Properties Using the One-Dimensional Hindered Rotor (1-DHR) Model

Original language description

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.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

<a href="/en/project/GA15-07912S" target="_blank" >GA15-07912S: New 2D layered chalcogenides thin films and 3D nanostructures: Synthesis and characterization</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2017

Confidentiality

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

Name of the periodical

Journal of Chemical Engineering Data

ISSN

0021-9568

e-ISSN

—

Volume of the periodical

62

Issue of the periodical within the volume

1

Country of publishing house

US - UNITED STATES

Number of pages

11

Pages from-to

445-455

UT code for WoS article

000392035300050

EID of the result in the Scopus database

2-s2.0-85020704850