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Chemical Physics Letters, Vol.720, 1-6, 2019
On the calculations of Shannon's entropy in atoms and molecules I: The continuous case in position and momentum spaces
In this letter, we analyzed some common expressions of Shannon's entropy used in the field of quantum chemistry. The expressions analyzed were defined in the position and momentum space, for our propose we used the first thirty-six atoms of the periodic table and a large set of molecules and only two of them fulfills with the general properties of the entropy. We compared the general trends obtained and discussed the reason about why the negative values of the continuous entropy in this field are unacceptable.