Sonification of molecular electronic energy density and its dynamics.

Abstract

A method is proposed for sonification of the molecular electronic energy density. The characteristic energetic structures of the individual complicated electronic wavefunctions are extracted in terms of the Energy Natural Orbitals (ENO), which are the eigenfunctions of the electronic energy density operator [K. Takatsuka and Y. Arasaki, J. Chem. Phys., 2021, 154, 094103]. Then, the frequency corresponding to each ENO energy is linearly transformed to the audible range. The time-variation of the population of the ENO serves as the volume (amplitude) of the sound. We demonstrate the sonification and associated voiceprints for a couple of very basic chemical bondings, from across an avoided crossing, and from the bond dissociation of a cluster.