Atoms-in-Molecules Dual Functional Analysis of Weak to Strong Interactions

DOI

Bibliographic Information

Other Title
  • 弱い相互作用から強い相互作用のAIM二元関数解析

Description

Polar coordinate (R, θ) representation is proposed for the plot of Hb(rc) versus Hb(rc) - Vb(rc)/2 (= (h/2π) 2/8mΔρb (rc)) in AIM analysis, to classify and evaluate weak to strong interactions in a unified way: Hb(rc) and Δρb(rc) are total electron energy densities and Laplacian of ρb(rc) at bond critical points (BCPs: rc), respectively. Any distances on the (x, y) plane of the plot are given in the energy unit, therefore, R corresponds to the energy for the interaction at BCP relative to that without interaction and θ measured from the y-axis controls the helical figure of the plot. Each plot shows a specific curve, if data at BCP for a full-optimized structure and those near it are plotted. The curve is expressed by θp and κp: θp corresponds to the tangent line measured from the y-direction and κp is the curvature of the plot.

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Keywords

Details 詳細情報について

  • CRID
    1390282680531014656
  • NII Article ID
    130004729022
  • DOI
    10.11494/kisoyuki.2009.0.63.0
  • Text Lang
    ja
  • Data Source
    • JaLC
    • CiNii Articles
  • Abstract License Flag
    Disallowed

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