scholarly journals A Bond Charge Model Ansatz for Intrinsic Bond Energies: Application to C–C Bonds

2019 ◽  
Vol 124 (1) ◽  
pp. 176-184
Author(s):  
Rubén Laplaza ◽  
Victor Polo ◽  
Julia Contreras-García
Keyword(s):  
Bond Energies ◽  
Charge Model ◽  
Bond Charge ◽  
Bond Charge Model

scholarly journals A Bond Charge Model Ansatz for Intrinsic Bond Energies: Application to C-C Bonds

2019 ◽  
Author(s):  
Rubén Laplaza ◽  
Victor Polo ◽  
Julia Contreras-García
Keyword(s):  
Density Functional ◽  
Mathematical Formulation ◽  
Model Parameters ◽  
Bond Energies ◽  
Covalent Bonds ◽  
Charge Model ◽  
Elementary Construction ◽  
Bond Charge ◽  
Bond Charge Model ◽  
Optimized Geometries

A simple Bond Charge Model is proposed to predict <i>intrinsic</i> bond energies. Model parameters can be derived from the topology of the Electron Localization Function and optimized geometries through classic considerations. Results for carbon-carbon covalent bonds are shown to be very accurate in different chemical environments. Insight can be extracted from the application of the model due to its elementary construction and simple mathematical formulation. The remarkable robustness of the fitted model highlights how different Density Functional Approximations relate geometries, densities and energies.

scholarly journals A Bond Charge Model Ansatz for Intrinsic Bond Energies: Application to C-C Bonds

2019 ◽  
Author(s):  
Rubén Laplaza ◽  
Victor Polo ◽  
Julia Contreras-García
Keyword(s):  
Density Functional ◽  
Mathematical Formulation ◽  
Model Parameters ◽  
Bond Energies ◽  
Covalent Bonds ◽  
Charge Model ◽  
Elementary Construction ◽  
Bond Charge ◽  
Bond Charge Model ◽  
Optimized Geometries

A simple Bond Charge Model is proposed to predict <i>intrinsic</i> bond energies. Model parameters can be derived from the topology of the Electron Localization Function and optimized geometries through classic considerations. Results for carbon-carbon covalent bonds are shown to be very accurate in different chemical environments. Insight can be extracted from the application of the model due to its elementary construction and simple mathematical formulation. The remarkable robustness of the fitted model highlights how different Density Functional Approximations relate geometries, densities and energies.

scholarly journals Lattice dynamics of II-VI materials using the adiabatic bond-charge model

1996 ◽  
Vol 53 (14) ◽  
pp. 9052-9058 ◽  
Author(s):  
B. D. Rajput ◽  
D. A. Browne
Keyword(s):  
Lattice Dynamics ◽  
Charge Model ◽  
Bond Charge ◽  
Bond Charge Model

Determination of electric field gradient parameters in tellurium

1976 ◽  
Vol 54 (16) ◽  
pp. 1692-1698 ◽  
Author(s):  
K. Hamilton ◽  
B. M. Powell ◽  
P. Martel
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Inelastic Neutron Scattering ◽  
Mean Square Displacement ◽  
Inelastic Neutron ◽  
Charge Model ◽  
Bond Charge ◽  
Bond Charge Model

The relative intensities of the Mössbauer doublet in Te have been analysed at 4 K and 80 K by utilizing values of the mean square displacement tensor derived from inelastic neutron scattering measurements. The orientation β of the electric field gradient ellipsoid and its asymmetry parameter η have been determined. At 4 K, β = 90°, η = −0.17 and at 80 K, β = 92°, η = −0.48. A simple 'bond charge' model is proposed in an attempt to understand the discrepancy between these values of the electric field gradient parameters and those obtained theoretically by other authors.

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