Intrinsic Dynamic Nature of Neutral Hydrogen Bonds Elucidated with QTAIM Dual Functional Analysis: Role of the Compliance Force Constants and QTAIM-DFA Parameters in Stability

The dynamic and static nature of various neutral hydrogen bonds (nHBs) is elucidated with quantum theory of atoms-in-molecules dual functional analysis (QTAIM-DFA). The perturbed structures generated by using the coordinates derived from the compliance force constants (Cij ) of internal vibrations are employed for QTAIM-DFA. The method is called CIV. The dynamic nature of CIV is described as the "intrinsic dynamic nature", as the coordinates are...