Practical Considerations in Determining Bond Valence Parameters

Based on an investigation of empirical links of the bond valence method to observable quantities, especially the electron density at the bond critical point as well as absolute electronic potential and hardness values in the frame of the hard and soft acids and bases concept, it is ascertained that bond valence can be understood as a functional of valence electron density. Therefrom a systematic approach for deriving bond valence parameters and related quantities such as coordination numbers and bond breaking energies is discussed that together allow for a conversion of the bond valence method to a simple effective atomistic forcefield.