Development of a Novel Index for Analysis of Electronically Excited States.

Abstract

Concerning the major factors in the context of excited states analyses, namely charge centroids of the orbitals involved in the excitations, the distance between orbital centroids, and overlap integrals, a new metric-the Ω index-is proposed to assign the character and optical properties of electronically excited states. Using several molecules from… (More)
DOI: 10.1002/cphc.201600907

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