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Start Over Author "Heidar-Zadeh, Farnaz" Topic conceptual density functional theory Topic density functional calculations Database Academic Search Index

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1. Reactivity and Charge Transfer Beyond the Parabolic Model: the "|Δμ| Big is Good" Principle.

Author

Miranda‐Quintana, Ramón Alain, Ayers, Paul W., and Heidar‐Zadeh, Farnaz

Subjects
*CHARGE transfer, *DENSITY functional theory
Abstract

We discuss an extension of the venerable Parr‐Pearson parabolic charge transfer model that explicitly includes 3rd order effects. We then use this new model to provide new arguments supporting the validity of Parr and Yang's "|Δμ| big is good" (DMB) principle. Additionally, we show how to re‐derive this principle from the Parr‐Pearson parabolic model, using simpler arguments than those presented in our previous proof of the DMB rule. [ABSTRACT FROM AUTHOR]

Published
2021
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