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| - Correlation between Energy, Polarizability, and Hardness Profiles in the IsomerizationReaction of HNO and ClNO
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| - The validity of the maximum hardness and minimum polarizability principles has been tested for HNO andClNO isomerization reactions. The former can be considered as a prototype of a two-state reaction and thelatter as an example of reaction involving a system with a strong ionic character. For HNO both the 1A‘ and3A‘ ‘ states have been considered. The hardness values along the reaction paths have been calculated byemploying several working definitions and functionals in the framework of density functional theory. Thecorrespondence between the profiles of hardness, polarizability, and energy has been investigated as a functionof the reaction coordinate or the bond angle variation. The constancy of chemical potential has also beentaken into account. No obvious relation between hardness or polarizability and energy profiles and betweenhardness and polarizability profiles has been observed.
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