Theoretical Electron Density Distributions for Fe- and Cu-Sulfide Earth Materials:  A Connection between Bond Length, Bond Critical Point Properties, Local Energy Densities, and Bonded Interactions

2007 ◽  
Vol 111 (8) ◽  
pp. 1923-1931 ◽  
Author(s):  
G. V. Gibbs ◽  
D. F. Cox ◽  
K. M. Rosso ◽  
N. L. Ross ◽  
R. T. Downs ◽  
...  
Keyword(s):  
Bond Length ◽  
Critical Point ◽  
Electron Density ◽  
Bond Critical Point ◽  
Local Energy ◽  
Density Distributions

Bond length and the electron density at the bond critical point: XX, ZZ, and CZ bonds (X = Li-F, Z = Na-Cl)

2007 ◽  
Vol 29 (3) ◽  
pp. 367-379 ◽  
Author(s):  
Norberto Castillo ◽  
Katherine N. Robertson ◽  
S. C. Choi ◽  
Russell J. Boyd ◽  
Osvald Knop
Keyword(s):  
Bond Length ◽  
Critical Point ◽  
Electron Density ◽  
Bond Critical Point

SiO and GeO bonded interactions as inferred from the bond critical point properties of electron density distributions

1998 ◽  
Vol 25 (8) ◽  
pp. 574-584 ◽  
Author(s):  
G. V. Gibbs ◽  
M. B. Boisen ◽  
F. C. Hill ◽  
O. Tamada ◽  
R. T. Downs
Keyword(s):  
Critical Point ◽  
Electron Density ◽  
Bond Critical Point ◽  
Density Distributions

Laplacian and bond critical point properties of the electron density distributions of sulfide bonds; a comparison with oxide bonds

1999 ◽  
Vol 84 (3) ◽  
pp. 435-446 ◽  
Author(s):  
G. V. Gibbs ◽  
Osamu Tamada ◽  
M. B. Boisen ◽  
F. C. Hill
Keyword(s):  
Critical Point ◽  
Electron Density ◽  
Bond Critical Point ◽  
Density Distributions

Experimental and theoretical bond critical point properties for model electron density distributions for earth materials

2005 ◽  
Vol 32 (2) ◽  
pp. 114-125 ◽  
Author(s):  
G. V. Gibbs ◽  
D. F. Cox ◽  
K. M. Rosso ◽  
A. Kirfel ◽  
T. Lippmann ◽  
...  
Keyword(s):  
Critical Point ◽  
Electron Density ◽  
Bond Critical Point ◽  
Density Distributions

Experimental observation of charge-shift bond in fluorite CaF2

2017 ◽  
Vol 73 (4) ◽  
pp. 643-653 ◽  
Author(s):  
Marcin Stachowicz ◽  
Maura Malinska ◽  
Jan Parafiniuk ◽  
Krzysztof Woźniak
Keyword(s):  
Quantum Theory ◽  
Density Distribution ◽  
Critical Point ◽  
Electron Density ◽  
Closed Shell ◽  
Atoms In Molecules ◽  
Bond Critical Point ◽  
Ionic Radii ◽  
Bond Path ◽  
Charge Shift

On the basis of a multipole refinement of single-crystal X-ray diffraction data collected using an Ag source at 90 K to a resolution of 1.63 Å−1, a quantitative experimental charge density distribution has been obtained for fluorite (CaF2). The atoms-in-molecules integrated experimental charges for Ca2+and F−ions are +1.40 e and −0.70 e, respectively. The derived electron-density distribution, maximum electron-density paths, interaction lines and bond critical points along Ca2+...F−and F−...F−contacts revealed the character of these interactions. The Ca2+...F−interaction is clearly a closed shell and ionic in character. However, the F−...F−interaction has properties associated with the recently recognized type of interaction referred to as `charge-shift' bonding. This conclusion is supported by the topology of the electron localization function and analysis of the quantum theory of atoms in molecules and crystals topological parameters. The Ca2+...F−bonded radii – measured as distances from the centre of the ion to the critical point – are 1.21 Å for the Ca2+cation and 1.15 Å for the F−anion. These values are in a good agreement with the corresponding Shannon ionic radii. The F−...F−bond path and bond critical point is also found in the CaF2crystal structure. According to the quantum theory of atoms in molecules and crystals, this interaction is attractive in character. This is additionally supported by the topology of non-covalent interactions based on the reduced density gradient.

Bonded interactions and the crystal chemistry of minerals: a review

2008 ◽  
Vol 223 (01-02) ◽  
pp. 01-40 ◽  
Author(s):  
G. V. Gibbs ◽  
Robert T. Downs ◽  
David F. Cox ◽  
Nancy L. Ross ◽  
Charles T. Prewitt ◽  
...  
Keyword(s):  
Energy Density ◽  
First Principles ◽  
Quantum Mechanical ◽  
Bond Critical Point ◽  
Local Energy ◽  
Molecular Chemistry ◽  
Density Distributions ◽  
Mechanical Methods ◽  
Crystal Quartz ◽  
Local Energy Density

Connections established during last century between bond length, radii, bond strength, bond valence and crystal and molecular chemistry are briefly reviewed followed by a survey of the physical properties of the electron density distributions for a variety of minerals and representative molecules, recently generated with first-principles local energy density quantum mechanical methods. The structures for several minerals, geometry-optimized at zero pressure and at a variety of pressures were found to agree with the experimental structures within a few percent. The experimental Si–O bond lengths and the Si–O–Si angle, the Si–O bond energy and the bond critical point properties for crystal quartz are comparable with those calculated for the H

Critical point properties of electron density distributions for oxide molecules containing first and second row cations

1997 ◽  
Vol 24 (8) ◽  
pp. 582-596 ◽  
Author(s):  
F. C. Hill ◽  
G. V. Gibbs ◽  
M. B. Boisen Jr.
Keyword(s):  
Critical Point ◽  
Electron Density ◽  
Density Distributions

Search for a Connection Among Bond Strength, Bond Length, and Electron-Density Distributions

2000 ◽  
pp. 83-94
Author(s):  
G.V. Gibbs ◽  
M.B. Boisen ◽  
F.C. Hill ◽  
Osamu Tamada
Keyword(s):  
Bond Strength ◽  
Bond Length ◽  
Electron Density ◽  
Density Distributions
Sign in / Sign up

Export Citation Format

Share Document