Silacyclobutadiene: singlet and triplet geometries, vibrational frequencies and electronic structures

1984 ◽  
Vol 19 ◽  
pp. 39 ◽  
Author(s):  
Michael E. Colvin ◽  
Henry F. Schaefer
Keyword(s):  
Electronic Structures ◽  
Vibrational Frequencies

scholarly journals Decomposition of d- and f-Shell Contributions to Uranium Bonding from the Quantum Theory of Atoms in Molecules: Application to Uranium and Uranyl Halides

Inorganics ◽  
2018 ◽  
Vol 6 (3) ◽  
pp. 88 ◽  
Author(s):  
Jonathan Tanti ◽  
Meghan Lincoln ◽  
Andy Kerridge
Keyword(s):  
Quantum Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Covalent Bond ◽  
Vibrational Frequencies ◽  
Atoms In Molecules ◽  
High Symmetry ◽  
Strong Correlations ◽  
Bond Stability ◽  
Fluoride Ligands

The electronic structures of a series of uranium hexahalide and uranyl tetrahalide complexes were simulated at the density functional theoretical (DFT) level. The resulting electronic structures were analyzed using a novel application of the Quantum Theory of Atoms in Molecules (QTAIM) by exploiting the high symmetry of the complexes to determine 5f- and 6d-shell contributions to bonding via symmetry arguments. This analysis revealed fluoride ligation to result in strong bonds with a significant covalent character while ligation by chloride and bromide species resulted in more ionic interactions with little differentiation between the ligands. Fluoride ligands were also found to be most capable of perturbing an existing electronic structure. 5f contributions to overlap-driven covalency were found to be larger than 6d contributions for all interactions in all complexes studied while degeneracy-driven covalent contributions showed significantly greater variation. σ-contributions to degeneracy-driven covalency were found to be consistently larger than those of individual π-components while the total π-contribution was, in some cases, larger. Strong correlations were found between overlap-driven covalent bond contributions, U–O vibrational frequencies, and energetic stability, which indicates that overlap-driven covalency leads to bond stabilization in these complexes and that uranyl vibrational frequencies can be used to quantitatively probe equatorial bond covalency. For uranium hexahalides, degeneracy-driven covalency was found to anti-correlate with bond stability.

CO Adsorption on (110)-(1 × 2) Missing-Row Reconstructed Surfaces of Pd, Au, and Pd3Au: Electronic Structures and Vibrational Frequencies

2017 ◽  
Vol 86 (4) ◽  
pp. 044712 ◽  
Author(s):  
Bhume Chantaramolee ◽  
Allan Abraham B. Padama ◽  
Hiroshi Nakanishi ◽  
Hideaki Kasai ◽  
Shohei Ogura ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Co Adsorption ◽  
Vibrational Frequencies ◽  
Reconstructed Surfaces

The Nature of Oxide Surfaces: Topographic and Electronic Structure

1993 ◽  
Vol 51 ◽  
pp. 966-967
Author(s):  
Dawn A. Bonnell ◽  
Yong Liang
Keyword(s):  
Transition Metal Oxides ◽  
Electronic Structures ◽  
Recent Progress ◽  
Spatial Localization ◽  
Level Of Detail ◽  
Scanning Tunneling ◽  
Oxide Surfaces ◽  
Tunneling Microscopy ◽  
Considerable Effort ◽  
Complete Understanding

Recent progress in the application of scanning tunneling microscopy (STM) and tunneling spectroscopy (STS) to oxide surfaces has allowed issues of image formation mechanism and spatial resolution limitations to be addressed. As the STM analyses of oxide surfaces continues, it is becoming clear that the geometric and electronic structures of these surfaces are intrinsically complex. Since STM requires conductivity, the oxides in question are transition metal oxides that accommodate aliovalent dopants or nonstoichiometry to produce mobile carriers. To date, considerable effort has been directed toward probing the structures and reactivities of ZnO polar and nonpolar surfaces, TiO2 (110) and (001) surfaces and the SrTiO3 (001) surface, with a view towards integrating these results with the vast amount of previous surface analysis (LEED and photoemission) to build a more complete understanding of these surfaces. However, the spatial localization of the STM/STS provides a level of detail that leads to conclusions somewhat different from those made earlier.

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