Perturbed structures generated using coordinates derived from compliance constants in internal vibrations for QTAIM dual functional analysis: Intrinsic dynamic nature of interactions

作者：Nakanishi Waro^*; Hayashi Satoko

来源：International Journal of Quantum Chemistry, 2018, 118(11): e25590.

DOI：10.1002/qua.25590

• ab initio calculations
• compliance force constants
• internal vibrations
• perturbed structures
• quantum theory of atoms-in-molecules

Perturbed structures for QTAIM dual functional analysis (QTAIM-DFA) are proposed to generate using the coordinates corresponding to the compliance force constants in internal vibrations (CIV). In QTAIM-DFA, total electron energy densities H-b(r(c)) are plotted versus H-b(r(c)) - V-b(r(c))/2 at bond critical points (BCPs) of interactions in question, where V-b(r(c)) are potential energy densities at BCPs. Each plot of an interaction based on the data from both perturbed structures and fully optimized one takes the form ((p), (p)), where (p) corresponds to the tangent line of the plot and (p) is the curvature. The (p) values evaluated with CIV are equal to those obtained by partial optimizations with the interaction distance in question being fixed suitably, within the calculation errors. Very high applicability of CIV is demonstrated to generate the perturbed structures for QTAIM-DFA. Dynamic nature of interactions based on ((p), (p)) with CIV is called intrinsic dynamic nature of interactions.

• 出版日期2018-6-5