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Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy.

ABSTRACT: Molecular crystal structures, thermodynamics, and mechanical properties can vary substantially with temperature, and predicting these temperature-dependencies correctly is important for many practical applications in the pharmaceutical industry and other fields. However, most electronic structure predictions of molecular crystal properties neglect temperature and/or thermal expansion, leading to potentially erroneous results. Here, we demonstrate that by combining large basis set second-order Møller-Plesset (MP2) or even coupled cluster singles, doubles, and perturbative triples (CCSD(T)) electronic structure calculations with a quasiharmonic treatment of thermal expansion, experimentally observable properties such as the unit cell volume, heat capacity, enthalpy, entropy, sublimation point and bulk modulus of phase I crystalline carbon dioxide can be predicted in excellent agreement with experiment over a broad range of temperatures. These results point toward a promising future for ab initio prediction of molecular crystal properties at real-world temperatures and pressures.

SUBMITTER: Heit YN

PROVIDER: S-EPMC5952317 | biostudies-literature | 2016 Jan

REPOSITORIES: biostudies-literature

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Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy.

Heit Yonaton N YN Nanda Kaushik D KD Beran Gregory J O GJO

Chemical science 20150929 1

Molecular crystal structures, thermodynamics, and mechanical properties can vary substantially with temperature, and predicting these temperature-dependencies correctly is important for many practical applications in the pharmaceutical industry and other fields. However, most electronic structure predictions of molecular crystal properties neglect temperature and/or thermal expansion, leading to potentially erroneous results. Here, we demonstrate that by combining large basis set second-order Mø ...[more]

PMID: 29861980

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Dataset Information

Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy.

Publications

Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy.

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