Semi-empirical and ab initio calculations for crystals under pressure at fixed temperatures: the case of guanidinium perchlorate

A simple semi-empirical approach is proposed to calculate structure and properties of crystals under pressure at fixed temperatures. The computed semi-empirical pressure dependencies for guanidinium perchlorate are in good agreement with available experimental data. Ab initio results within quasi-ha...

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Detalles Bibliográficos
Autores principales: Korabel'nikov, Dmitry V., Zhuravlev, Yuriy N.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9057916/
https://www.ncbi.nlm.nih.gov/pubmed/35516730
http://dx.doi.org/10.1039/d0ra08588j
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author Korabel'nikov, Dmitry V.
Zhuravlev, Yuriy N.
author_facet Korabel'nikov, Dmitry V.
Zhuravlev, Yuriy N.
author_sort Korabel'nikov, Dmitry V.
collection PubMed
description A simple semi-empirical approach is proposed to calculate structure and properties of crystals under pressure at fixed temperatures. The computed semi-empirical pressure dependencies for guanidinium perchlorate are in good agreement with available experimental data. Ab initio results within quasi-harmonic approximation for guanidinium perchlorate are also presented.
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spelling pubmed-90579162022-05-04 Semi-empirical and ab initio calculations for crystals under pressure at fixed temperatures: the case of guanidinium perchlorate Korabel'nikov, Dmitry V. Zhuravlev, Yuriy N. RSC Adv Chemistry A simple semi-empirical approach is proposed to calculate structure and properties of crystals under pressure at fixed temperatures. The computed semi-empirical pressure dependencies for guanidinium perchlorate are in good agreement with available experimental data. Ab initio results within quasi-harmonic approximation for guanidinium perchlorate are also presented. The Royal Society of Chemistry 2020-11-19 /pmc/articles/PMC9057916/ /pubmed/35516730 http://dx.doi.org/10.1039/d0ra08588j Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Korabel'nikov, Dmitry V.
Zhuravlev, Yuriy N.
Semi-empirical and ab initio calculations for crystals under pressure at fixed temperatures: the case of guanidinium perchlorate
title Semi-empirical and ab initio calculations for crystals under pressure at fixed temperatures: the case of guanidinium perchlorate
title_full Semi-empirical and ab initio calculations for crystals under pressure at fixed temperatures: the case of guanidinium perchlorate
title_fullStr Semi-empirical and ab initio calculations for crystals under pressure at fixed temperatures: the case of guanidinium perchlorate
title_full_unstemmed Semi-empirical and ab initio calculations for crystals under pressure at fixed temperatures: the case of guanidinium perchlorate
title_short Semi-empirical and ab initio calculations for crystals under pressure at fixed temperatures: the case of guanidinium perchlorate
title_sort semi-empirical and ab initio calculations for crystals under pressure at fixed temperatures: the case of guanidinium perchlorate
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9057916/
https://www.ncbi.nlm.nih.gov/pubmed/35516730
http://dx.doi.org/10.1039/d0ra08588j
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AT zhuravlevyuriyn semiempiricalandabinitiocalculationsforcrystalsunderpressureatfixedtemperaturesthecaseofguanidiniumperchlorate

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