Perturbed structures generated using coordinates derived from compliance constants in internal vibrations for QTAIM dual functional analysis: Intrinsic dynamic nature of interactions. Issue 11 (2nd February 2018)

• Record Type: Journal Article
• Authors: Nakanishi, Waro; Hayashi, Satoko
• Is Part Of: International journal of quantum chemistry. Volume 118:Issue 11(2018)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2018-02-02
• Subjects: ab initio calculations -- compliance force constants -- internal vibrations -- perturbed structures -- quantum theory of atoms‐in‐molecules; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.25590
• Languages: English
• ISSNs: 0020-7608

Abstract

Abstract: 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 (θp, κp ), where θp corresponds to the tangent line of the plot and κp is the curvature. The θp 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 (θp, κp ) with CIV is called "intrinsic dynamic nature of interactions." Abstract : A new method, called CIV, is proposed to generate perturbed structures for the quantum theory of atoms‐in‐molecules dual functional analysis; CIV employs coordinates for the internal vibrations (from which the CIV acronyms is derived) corresponding to the compliance constants. The dynamic nature of interactions based the perturbed structures with CIV is described as the "intrinsic dynamic nature of interactions, " since they are invariant to the choice of coordinate system.