The molecular geometry of the complex of gallium trichloride with ammonia, Cl 3Ga.NH 3, has been studied by electron diffraction. The most important internuclear distances in terms of r a parameters are as follows: r(Ga-Cl) = 2.142±0.005, r(Ga-N) = 2.057±0.011, r(ClCl) = 3.642±...
It has been assumed that the system appears to be controlled not only by the one-electron nature of the [W(CN)8]3−/4− couple along with the two-electron nature of the platinum redox potential, but also by the ability of square antiprismatic D4d [W(CN)8]3− ion to supply the...
Low electron-polar optical phonon scattering as a fundamental aspect of carrier mobility in methylammonium lead halide CH3NH3PbI3 perovskites. Phys. Chem. Chem. Phys. 18, 15352–15362 (2016). 16. Pisoni, A. et al. Ultra-low thermal conductivity in organic–inorganic hybrid perovskite CH3NH3...
Geometry optimizations and electronic structure analysis have been carried SCIENTIFIC REPORTS | 4 : 4467 | DOI: 10.1038/srep04467 6 www.nature.com/scientificreports out using the PWSCF code as implemented in the Quantum-Espresso program package. Electron-ion interactions were described by ultrasoft ...
The linear distortions of the [SbCl5]2- and [SbCl6]3- polyhedra decrease with increasing pressure and decreasing temperature and indicate a reduction in the stereochemical activity of the lone electron pair on the SbIII atom.MaciejCrystallography...
Large electron density transfer from electron lone pair of the electron donor to electron acceptor leads to the formation of a new electronic structure and results in changes in geometry and vibrational frequency. These changes are attributed to two major factors: electron density redistribution and ...
Zhang G. Q,Ji A. P,Chen D. Z.Origin of blue and red shifts of C–H and C–N stretching vibrations in formamide···HF/H2O/H2S/NH3 complexes. J. Mol. Stru. (THEO.) . 2008Zhang G. Q,Ji A. P,Chen D. Z.Origin of blue and red shifts of C–H and C–N stretching ...
electron correlationslithium compoundsmolecular clusterspositive ionsSCF calculations/ basis set superposition errornonadditive effectsLi(NH 3) n clustersLi(NH 3) n+ clustersThe effect of the basis set superposition error is investigated at both SCF and correlated levels, using the pairwise additive ...
Large electron density transfer from electron lone pair of the electron donor to electron acceptor leads to the formation of a new electronic structure and results in changes in geometry and vibrational frequency. These changes are attributed to two major factors: electron density redistribution and ...
(4) The formation of a tetrel bond was accompanied by a charge transfer from the lone pair on the N atom of NH3 to 6-OTX3-fulvene, thus, it resulted in an increase in the electron density on the fulvene ring and its aromaticity. Author Contributions: Conceptualization, Q.-Z.L. and ...