Inverse Versus Normal Behavior of Interactions, Elucidated Based on the Dynamic Nature with QTAIM Dual-Functional Analysis.

ABSTRACT: In QTAIM dual-functional analysis, H_b(r_c) is plotted versus H_b(r_c) - V_b(r_c)/2 for the interactions, where H_b(r_c) and V_b(r_c) are the total electron energy densities and potential energy densities, respectively, at the bond critical points (BCPs) on the interactions in question. The plots are analyzed by the polar (R, θ) coordinate representation for the data from the fully optimized structures, while those from the perturbed structures around the fully optimized structures are analyzed by (θ_p, κ_p). θ_p corresponds

SUBMITTER: Nakanishi W 

PROVIDER: S-EPMC9917772 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature