A similarity index based on the concept of an information distance is evaluated for a series of diatomic molecules. The results show that the momentum space information distance is a good indicator of the extent of charge separation present in a molecule. The Shannon entropy in position space is shown to decrease with increasing charge separation and as such is presented as a measure of the structure or extent of electron localization in a system. The concept of a local Shannon entropy over an atomic basin is introduced and it is shown how this quantity may be used to examine the local behavior of electron densities.
Molecular similarity based on information entropies and distances
C Gatti;
1998
Abstract
A similarity index based on the concept of an information distance is evaluated for a series of diatomic molecules. The results show that the momentum space information distance is a good indicator of the extent of charge separation present in a molecule. The Shannon entropy in position space is shown to decrease with increasing charge separation and as such is presented as a measure of the structure or extent of electron localization in a system. The concept of a local Shannon entropy over an atomic basin is introduced and it is shown how this quantity may be used to examine the local behavior of electron densities.File in questo prodotto:
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