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- W2032412701 abstract "We present a theoretical study of the internal rotation of HSOH. Calculations at the ab initio HF//6-311G** level show that HSOH is a gauche molecule presenting a double-barrier torsional potential. The different mechanisms associated with isomerization passing by a trans or a cis barrier have been characterized with the use of the profiles of potential energy (V), electronic chemical potential (μ), and molecular hardness (η). Important results have been obtained: (a) the principle of maximum hardness is verified; (b) the profiles of μ and η in connection with that of local electronic populations allows one a qualitative characterization of the nature of the two potential barriers hindering the internal rotation." @default.
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- W2032412701 date "1998-09-12" @default.
- W2032412701 modified "2023-10-18" @default.
- W2032412701 title "The Internal Rotation of Hydrogen Thioperoxide: Energy, Chemical Potential, and Hardness Profiles" @default.
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- W2032412701 doi "https://doi.org/10.1021/jp981841j" @default.
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