31. Electronic structure of atoms, molecules and their ions: theory
31.10.+z Theory of electronic structure, electronic transitions, and
chemical binding
31.15.-p Calculations and mathematical techniques in atomic and molecular
physics (excluding electron correlation calculations) (for
computational techniques, see 02.70)
31.15.Ar Ab initio calculations
31.15.Bs Statistical model calculations (including Thomas-Fermi and
Thomas-Fermi-Dirac models)
31.15.Ct Semi-empirical and empirical calculations (differential overlap
Huckel, PPP methods, etc.)
31.15.Dv Coupled cluster theory
31.15.Ew Density-functional theory
31.15.Fx Finite-difference schemes
31.15.Gy Semiclassical methods
31.15.Hz Group theory
31.15.Ja Hyperspherical methods
31.15.Kb Path-integral methods
31.15.Lc Quasiparticle methods
31.15.Md Perturbation theory
31.15.Ne Self-consistent-field methods
31.15.Pf Variational techniques
31.15.Qg Molecular dynamics and other numerical methods
31.15.Rh Valence bond calculations
31.25.-v Electron correlation calculations for atoms and molecules
31.25.Eb Electron-correlation calculations for atoms and ions: ground state
31.25.Jf Electron-correlation calculations for atoms and ions: excited states
31.25.Nj Electron-correlation calculations for diatomic molecules
31.25.Qm Electron-correlation calculations for polyatomic molecules
31.30.-i Corrections to electronic structure
31.30.Gs Hyperfine interactions and isotope effects
31.30.Jv Relativistic and quantum electrodynamic effects in atoms and molecules
31.50.+w Excited states
31.70.-f Effects of atomic and molecular interactions on electronic structure
(see also 34 Atomic and molecular collision processes and
interactions)
31.70.Dk Environmental and solvent effects
31.70.Hq Time-dependent phenomena: excitation and relaxation processes, and
reaction rates (for chemical kinetics aspects, see 82.20.R)
31.70.Ks Molecular solids
31.90.+s Other topics in the theory of the electronic structure of atoms,
molecules, and their ions