The Two Electron Molecular Bond Revisited: From Bohr Orbits to Two-Center Orbitals

摘要: Abstract Niels Bohr originally applied his approach to quantum mechanics the H atom with great success. He then went on show in 1913 how same “planetary-orbit” model can predict binding for 2 molecule. However, he misidentified correct dissociation energy of at large internuclear separation, forcing him give up a “Bohr's molecules”. Recently, we have found limit Bohr's and obtained good potential curves all separations. This work is natural extension original paper corresponds D = ∞ dimensional scaling (D-scaling) analysis, as developed by Herschbach coworkers. In separate but synergetic two-electron problem, summarize recent advances constructing analytical models describing bond. The emphasis here not maximally attainable numerical accuracy, beyond textbook accuracy informed physical insights. We demonstrate interplay cusp condition, asymptotic electron-correlation, configuration interaction, exact one electron two-center orbitals, produce results approaching chemical accuracy. To this end, provide tutorial using Riccati form ground state wave function unified way understanding collect detailed account mathematical derivations one-electron functions. Reviews more traditional calculational approaches, such Hartree–Fock, are also given. inclusion correlation via Hylleraas type functions well known be important, difficult implement than two electrons. use D-scaled offers tantalizing possibility obtaining non-traditional way.