Quantum correlations in molecules: from quantum resourcing to chemical bonding

Abstract The second quantum revolution is all about exploiting the nature of atoms and molecules to execute information processing tasks. To boost this growing endeavor by anticipating key role chemistry therein, our work establishes a framework for systematically exploring, quantifying dissecting correlation effects in molecules. By utilizing geometric picture states we compare—on unified basis an operationally meaningful way—total, classical entanglement molecular ground states. unlock maximize informational resourcefulness orbital optimization scheme developed, leading paradigm-shifting insight: single covalent bond equates 2 ln ( stretchy="false">) . This novel more versatile perspective on electronic structure suggests generalization valence theory, overcoming deficiencies modern chemical bonding theories.