Semi-empirical and ab initio calculations for crystals under pressure at fixed temperatures: the case of guanidinium perchlorate
Dmitry V. Korabel'nikov,Yuriy N. Zhuravlev
RSC Advances Pub Date : 11/19/2020 00:00:00 , DOI:10.1039/D0RA08588J
Abstract

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.

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