Molecular & Atomic Electronic Structure

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Abstractions about the electronic and energetic structure of atoms and molecules — quantum-chemical models and approximations such as the molecular Hamiltonian, Slater–Condon rules, and zero differential overlap — and related effects like the inert-pair effect, vibrational energy redistribution, and the spin Hall effect.

12 abstractions in this family — domain-specific abstractions that sit near one another in structural-signature space (k-means over structural-signature embeddings). Each is shown with its short description.

• Bohr model — A historical atomic model with electrons restricted to discrete stationary orbits and emitting or absorbing photons only when transitioning between quantized energy levels.
• Coulomb's law — Relate the electrostatic force between ideal point charges to the product of their charges and the inverse square of their separation, directed along the line joining them and modified by the medium.
• Hydrogen-like Atom — A hydrogen-like atom or ion has one nucleus and exactly one bound electron, with nuclear Coulomb attraction governing its leading structure.
• Inert-pair effect — The increasing stability of oxidation states two below the group valence among heavier p-block elements because the outermost ns² electron pair participates less readily in bonding, with relativistic and shielding effects contributing.
• Intramolecular vibrational energy redistribution — The transfer of vibrational excitation among coupled modes within an isolated or weakly interacting molecule after energy is initially localized in particular quantum states.
• Molecular Hamiltonian — The quantum operator representing the kinetic and Coulomb potential energies of a molecule's electrons and nuclei.
• N-electron valence state perturbation theory — A multireference perturbation theory adding dynamic correlation to a complete-active-space reference.
• Photoemission orbital tomography — Infer occupied surface-state or molecular-orbital structure by comparing angle-resolved photoemission momentum maps with Fourier-space orbital models and, under declared final-state assumptions, reconstructing real-space orbital information.
• Relativistic quantum chemistry — Compute molecular and elemental electronic structure with Hamiltonians that incorporate special relativity, capturing scalar-relativistic and spin–orbit effects that grow important for heavy nuclei.
• Slater–Condon rules — Rules reducing matrix elements of one- and two-body operators between Slater determinants to sums of one- and two-orbital integrals.
• Spin Hall Effect — Spin–orbit coupling converts longitudinal charge transport into a transverse spin current and opposite edge spin accumulation, with the reciprocal inverse effect converting spin transport into a charge response.
• Zero differential overlap — A semiempirical quantum-chemistry approximation that neglects selected products of atomic orbitals on different centers, greatly reducing the number of electron-repulsion integrals.