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- W2001029897 abstract "AIM dual parameter analysis is proposed for the better understanding of weak to strong interactions: Total electron energy densities (Hb(rc)) are plotted versus Laplacian of electron densities (Δρb(rc)) at bond critical points (BCPs). Interactions examined in this work are those in van der Waals adducts, hydrogen bonded complexes, molecular complexes and hypervalent adducts through charge transfer (CT) interactions, and some classical covalent bonds. Data calculated at BCPs for the optimized distances (ro), together with ro − 0.1 Å, ro + 0.1 Å, and ro + 0.2 Å, are employed for the plots. The plots of Hb(rc) versus Δρb(rc) start from near origin (Hb(rc) = Δρb(rc) = 0) and turn to the right drawing a helical stream as a whole. The helical nature is demonstrated to be controlled by the relative magnitudes of kinetic energy densities (Gb(rc)) and potential energy densities (Vb(rc)), where Gb(rc) + Vb(rc) = Hb(rc). Requirements for the data to appear in the specified quadrant are clarified. Points corresponding to the data will appear in the first quadrant (Δρb(rc) > 0 and Hb(rc) > 0) when −Vb(rc) < Gb(rc), they drop in the forth one (Δρb(rc) > 0 and Hb(rc) < 0) if −(1/2)Vb(rc) < Gb(rc) < −Vb(rc), and they appear in the third quadrant (Δρb(rc) < 0 and Hb(rc) < 0) when Gb(rc) < −(1/2)Vb(rc). No points will appear in the second quadrant (Δρb(rc) < 0 and Hb(rc) > 0). The physical meanings of the plots proposed in this work are also considered. The helical nature of the interactions in the plots helps us to understand the interactions in a unified way." @default.
- W2001029897 created "2016-06-24" @default.
- W2001029897 creator A5061686413 @default.
- W2001029897 creator A5078552270 @default.
- W2001029897 creator A5085842239 @default.
- W2001029897 date "2008-11-24" @default.
- W2001029897 modified "2023-10-18" @default.
- W2001029897 title "Atoms-in-Molecules Dual Parameter Analysis of Weak to Strong Interactions: Behaviors of Electronic Energy Densities versus Laplacian of Electron Densities at Bond Critical Points" @default.
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- W2001029897 doi "https://doi.org/10.1021/jp8054763" @default.
- W2001029897 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19053566" @default.
- W2001029897 hasPublicationYear "2008" @default.