 | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
journal menu
![[Figure 15]](je5055fig15mag.jpg)
|
|
Figure 15
Electron density distribution of BCA. Plots are shown at various pressures and from various sources: PDFT indicates periodic DFT calculations at B3LYP level of theory; XCWFN indicate X-ray constrained (restrained) wavefunction calculations at Hartree–Fock level that used experimentally measured X-ray diffraction data as constraints (restraints); MM is for electron densities derived from multipolar expansion, with coefficients refined against experimentally measured X-ray diffraction intensities. Experimental data at ambient pressure are taken from Destro & Merati (1995  ), collected at 19 K; the 7.7 GPa data are from Casati et al. (2016). Reprinted with permission from Casati et al. (2016). |
![[Figure 15]](je5055fig15.jpg)
| STRUCTURAL SCIENCE CRYSTAL ENGINEERING MATERIALS |
ISSN: 2052-5206
access
