Chemical Reactivity Indices in Orbital Energy Representation

4 Chemical Reactivity Indices in Orbital Energy Representation 

Quantum Nanochemistty-Volume I Quantum Theory and Observability 

Starting from the general mathematical framework, given the values of a function y( ) on a set of nodes. ..,n-2 ,n-2,n-, n,n +, n + 2,n + 3,..] the finite difference approximations of the first / and second f derivatives in the node n, will spectrally depend on the all the nodal values. However, the compact finite differences, or Fade, schemes that mimic this global dependence write as (Lele, 1992)  

Adapted from Rubin Khosla (1977), Putz (2010a, 2011), and Putz et al. (2004). 

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S.4.4 Chemical Reactivity Indices in Orbital Energy Representation... 

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