Topology of electron–electron interactions in atoms and molecules. III. Morphology of electron intracule density in two 1Σg+ states of the hydrogen molecule

摘要: The differences in electronic structures of two 1Σg+ states the hydrogen molecule are vividly reflected their intracule densities I(r). ground-state wave function H2 is associated with distinct topologies I(r) (one which pertains to united atom limit), whereas no fewer than 11 unequivalent sets critical entities found for EF state that involves multiple configurations. These and catastrophes interrelate them, arise from conflicts between topological features pertinent different configurations, characterized detail. usefulness analysis detection characterization various types electron correlation demonstrated.