The distance dependence of the parameters of the angular overlap model

Abstract

Calculations are made of the distance dependence of the σ and π diatomic overlap integrals for various metal d x and f x fluoro and chloro systems, whence are derived the derivative quantities, ∂ρ π/∂ R and ∂ρ π/∂ R, which represent the variation with distance, R, of the Angular Overlap parameters, ρ σ and ρ π. For all systems the results indicate that the alternative evaluation of the derivative terms via an electrostatic model yields only modest agreement for the σ quantities and substantially underestimates the π terms. For f x species the predicted R dependence of the ρ σ parameters is compared with the limited available experimental data.