Data for: Using the molecular rotational motion concept within the framework of the "structure-property" problem to predict the volume expansion coefficients of liquids

Published: 21 May 2020| Version 3 | DOI: 10.17632/yt72554krs.3
Contributor:
Mikhail Koverda

Description

1) To calculate the average volume expansion coefficient reference data of liquid densities in the range of 20–50 °C were used, and the entropy was calculated for the middle of the specified interval (35 °C). 2) Calculations of the moments of inertia were made as follows. Initially, for a conformer (if a conformational isomerism was possible for the compound) with minimal energy, a nonempirical calculation of optimized atomic coordinates was performed using the GAMESS software package (ver. 2018-R1-pgi-mkl, the Hartree-Fock method, basis 6-31G*), which was then used to calculate moments of inertia in the program "Moments of inertia" written specially for this purpose. The correctness of the results obtained was verified (for those compounds for which it was possible) by comparison with the database of computational chemistry and comparative tests of the National Institute of Standards and Technology (NIST).

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Institutions

Aroslavskij gosudarstvennyj universitet imeni P G Demidova

Categories

Statistical Physics, Quantum Chemistry

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