Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 108, Issue 4, Pages 658-664Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp035156a
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Proton-molecule collisions mimicking various chemical reactions are studied within a quantum fluid density functional framework. The regioselectivity of a proton attack is clearly delineated through the dynamic hardness and polarizability profiles. A time-dependent version of the HSAB principle is found to be operative.
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