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固定温度下晶体在压力作用下的半经验计算：高氯酸胍的情况。

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

作者信息

Korabel'nikov Dmitry V, Zhuravlev Yuriy N

机构信息

Institute of Fundamental Sciences, Kemerovo State University Krasnaya 6 650043 Kemerovo Russia

出版信息

RSC Adv. 2020 Nov 19;10(69):42204-42211. doi: 10.1039/d0ra08588j. eCollection 2020 Nov 17.

DOI:10.1039/d0ra08588j
PMID:35516730
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9057916/
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. results within quasi-harmonic approximation for guanidinium perchlorate are also presented.

摘要

提出了一种简单的半经验方法来计算在固定温度下处于压力状态的晶体的结构和性质。计算得到的高氯酸胍的半经验压力依赖性与现有的实验数据吻合良好。还给出了高氯酸胍在准谐近似下的结果。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abd7/9057916/6039db5f987c/d0ra08588j-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abd7/9057916/51e9024c8d25/d0ra08588j-s1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abd7/9057916/44fec7019008/d0ra08588j-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abd7/9057916/13ec08e75969/d0ra08588j-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abd7/9057916/415f39976824/d0ra08588j-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abd7/9057916/0953f047eb3f/d0ra08588j-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abd7/9057916/e8def853a5ca/d0ra08588j-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abd7/9057916/db6935606381/d0ra08588j-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abd7/9057916/6039db5f987c/d0ra08588j-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abd7/9057916/51e9024c8d25/d0ra08588j-s1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abd7/9057916/44fec7019008/d0ra08588j-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abd7/9057916/13ec08e75969/d0ra08588j-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abd7/9057916/415f39976824/d0ra08588j-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abd7/9057916/0953f047eb3f/d0ra08588j-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abd7/9057916/e8def853a5ca/d0ra08588j-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abd7/9057916/db6935606381/d0ra08588j-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abd7/9057916/6039db5f987c/d0ra08588j-f7.jpg

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