ChemInform Abstract: Single‐Crystal Structure and Electron Density Distribution of Ammonia at 160 K on the Basis of X‐Ray Diffraction Data.

Boese, Roland; Niederpruem, Norbert; Blaeser, D.; Maulitz, Andreas H.; Antipin, M. Yu.; Mallinson, P. R.

doi:10.1002/chin.199742005

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“…The core and valence radial functions of the multipole model were described by the atomic wavefunctions from (Macchi & Coppens, 2001). The multipole parameters for Si, C 6 H 6 , NH 3 , CaF 2 and γ-B 28 , crystalline compounds which present the typical chemical bonds, are taken from (Zuo, Blaha, & Schwarz, 1997;Burgi;Capelli, Goeta et al 2002;Boese, Niederpruem, Blaeser, et al 1997;Stachowicz, Malinska, Parafiniuk & Wozniak, 2017;Mondal, van Smaalen, Parakhonskiy, et al 2013), ), respectively. All the calculations have been performed using the program WinXPRO (Stash & Tsirelson, 2002, 2014, version 3.3.15.…”

Section: Methodsmentioning

confidence: 99%

Quantum pressure focusing in solids: a reconstruction from experimental electron density

Tsirelson

Сташ

Tokatly

2019

Acta Crystallogr Sect B

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Here an approach is presented for reconstructing the distribution of electronic internal quantum pressure in the electronic continuum of solids from the experimental electron density. Using the formalism of the density functional theory, the spatial inner-crystal map of the quantum pressure is obtained. The results are visualized via the indicator of quantum pressure focusing (IQPF) which reveals the regions where the pressure is concentrated or depleted due to quantum effects. IQPF contains all quantum electron-shell structure-forming contributions resulting from kinetic, exchange and correlation effects, and presents a clear picture of the chemical bond features in crystals with different type of bonding mechanisms.

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