Semiclassical methods in chemical physics

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Semiclassical theory finds use in chemical physics both as a computational method and as a conceptual framework for interpreting quantum features in experiments and in numerical quantum calculations. The semiclassical description of one-dimensional dynamical systems is essentially a solved problem for eigenvalue and scattering situations and for general topologies of potential functions (simple potential wells, multiple wells, multiple barriers, and so forth). Considerable progress has also been made in generalizing semiclassical theory to multidimensional dynamical systems (such as inelastic and reactive scattering of atoms and molecules and vibrational energy levels of polyatomic molecules), and here, too, it provides a useful picture of quantum features (interference in product state distribution, generalized tunneling phenomena, and others) in these more complex systems.

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Theoretical or Mathematical/ molecular energy level calculations potential energy surfaces for collision processes quantum chemistry/ semiclassical theory quantum chemistry molecule chemical physics computational method scattering/ A3115 General mathematical and computational developments for atoms and molecules A3120 Specific calculations and results for atoms and molecules A3120P Other semi-empirical calculations (atoms and molecules) A3310C Calculational methods (molecular spectra)