Displacement parameters from density-functional theory and their validation in the experimental charge density of tartaric acid

CrystEngComm, vol. 23, pp. 1052–1058

Abstract

Advanced theory matches advanced experiment: anisotropic displacement parameters for tartaric acid have been calculated in the quasi-harmonic approximation and determined experimentally based on a charge density study.

Authors 4

1. Damian Mroz Aachen Institute of Inorganic Chemistry

   RWTH Aachen University

   Affiliation as printed

   52056 Aachen

   Germany

   Institute of Inorganic Chemistry

   RWTH Aachen University

   Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen, Germany

2. Ruimin Wang corresponding Aachen Institute of Inorganic Chemistry

   Shanxi University · Institute for Molecular Science · RWTH Aachen University

   Affiliation as printed

   52056 Aachen

   Germany

   Institute of Inorganic Chemistry

   Institute of Molecular Science

   RWTH Aachen University

   Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen, Germany

   Institute of Molecular Science, Shanxi University, Taiyuan, Shanxi 030006, P. R. China

3. Ulli Englert Aachen Institute of Inorganic Chemistry

   Shanxi University · Institute for Molecular Science · RWTH Aachen University

   Affiliation as printed

   52056 Aachen

   Germany

   Institute of Inorganic Chemistry

   Institute of Molecular Science

   RWTH Aachen University

   Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen, Germany

   Institute of Molecular Science, Shanxi University, Taiyuan, Shanxi 030006, P. R. China

4. Richard Dronskowski corresponding Aachen Institute of Inorganic Chemistry

   Shenzhen Polytechnic University · Jülich Aachen Research Alliance · RWTH Aachen University

   Affiliation as printed

   52056 Aachen

   Germany

   Institute of Inorganic Chemistry

   Jülich–Aachen Research Alliance (JARA-HPC)

   RWTH Aachen University

   Hoffmann Institute of Advanced Materials, Shenzhen Polytechnic, 7098 Liuxian Blvd, Nanshan District, Shenzhen, P. R. China

   Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen, Germany