Revisiting the carbonyl n → π* electronic excitation through topological eyes: expanding, enriching and enhancing the chemical language using electron number distribution functions and domain averaged Fermi holes.
Abstract
Interpretations of the S0 → S1 transition in formaldehyde arising from the DAFH analysis.
Type
Publication
Physical chemistry chemical physics : PCCP
Evelio Francisco Miguélez
Associate Professor
Associate Professor of Physical Chemistry at the University of Oviedo. Expert in the development and application of quantum chemical topology methods, IQA analysis, and electron correlation descriptors.