Thermodynamic Properties of Molecular Crystals Calculated within the Quasi-Harmonic Approximation

被引：58

作者：

Cervinka, Ctirad ^{[1
]}

Fulem, Michal ^{[1
]}

Stoffel, Ralf Peter ^{[2
,3
]}

Dronskowski, Richard ^{[2
,3
]}

机构：

[1] Univ Chem & Technol, Dept Phys Chem, Tech 5, CZ-16628 Prague 6, Czech Republic

[2] Rhein Westfal TH Aachen, Inst Inorgan Chem, Landoltweg 1, D-52056 Aachen, Germany

[3] Rhein Westfal TH Aachen, Julich Aachen Res Alliance JARA HPC, Landoltweg 1, D-52056 Aachen, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2016年 / 120卷 / 12期

关键词：

ELECTRON-DENSITY DISTRIBUTIONS; FAR-INFRARED SPECTRA; RAY-STRUCTURE DETERMINATION; NEUTRON POWDER DIFFRACTION; TOTAL-ENERGY CALCULATIONS; FUNCTIONAL THEORY DFT; HEAT-CAPACITY; VAPOR-PRESSURE; X-RAY; AB-INITIO;

D O I：

10.1021/acs.jpca.6b00401

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A computational study of the possibilities of contemporary theoretical chemistry as regards calculated thermodynamic properties for molecular crystals from first principles is presented. The study is performed for a testing set of 22 low-temperature crystalline phases whose properties such as densities of phonon states, isobaric heat capacities, and densities are computed as functions of temperature within the quasi-harmonic approximation. Electronic structure and lattice dynamics are treated by plane-wave based calculations with optPBE-vdW functional. Comparison of calculated results with reliable critically assessed experimental data is especially emphasized.

引用

页码：2022 / 2034

页数：13

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