On the relation between electronic and nuclear vibrations via the response matrix derived from semiempirical density functional-based sensitivity analysis

Energetic and physical aspects of the intuitive (mapping) relations between independent (normal) charge polarization patterns and nuclear vibration modes are derived within the atoms-in-molecules (AIM ) electronegativity equalization method (EEM ) formulation of the charge sensitivity analysis (CSA ). The concepts are demonstrated with calculations on homologous series of small organic molecules. © 1995 John Wiley & Sons, Inc.