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Why are information-theoretic descriptors powerful predictors of atomic and molecular polarizabilities
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Why are information-theoretic descriptors powerful predictors of atomic and molecular polarizabilities
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Journal Article
Why are information-theoretic descriptors powerful predictors of atomic and molecular polarizabilities
2024
Overview
Context
We rationalize the excellent performance of information-theoretic descriptors for predicting atomic and molecular polarizabilities. It seems that descriptors which capture information about the change in valence-shell structure, especially the relative Fisher information measures, are particularly useful. Using this, we can rationalize why the
G
3 form of the relative Fisher information, which measures the deviation of effective nuclear charge between an atom-in-a-molecule and the reference pro-atom, is especially effective as a predictor of molecular polarizability.
Methods
There are no methods used in this paper, which relies on mathematical derivation and analysis.
Publisher
Springer Berlin Heidelberg,Springer Nature B.V
