Periodic Projector Augmented Wave Density Functional Calculations on the Hexachlorobenzene Crystal and Comparison with the Experimental Multipolar Charge Density Model-Reference-Cited by-同舟云学术

Periodic Projector Augmented Wave Density Functional Calculations on the Hexachlorobenzene Crystal and Comparison with the Experimental Multipolar Charge Density Model

Published:2011-11-22 Issue:50 Volume:115 Page:14484-14494
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Aubert Emmanuel¹,Lebègue Sébastien¹,Marsman Martijn²,Bui Thai Thanh Thu¹,Jelsch Christian¹,Dahaoui Slimane¹,Espinosa Enrique¹,Ángyán János G.¹

Affiliation:

1. CRM2, UMR 7036, Institut Jean Barriol, Nancy University and CNRS, F-54506 Vandoeuvre-lès-Nancy, France

2. Fakultät für Physik and Center for Computational Materials Science, Universität Wien, Sensengasse 8/12, Wien 1090 Austria

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp206623x

Reference40 articles.

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5. Critical examination of the radial functions in the Hansen–Coppens multipole model through topological analysis of primary and refined theoretical densities

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