Theory of semiclassical transition probabilities for inelastic and reactive collisions. IV. Classically-inaccessible transitions calculated by integration along complex-valued trajectories

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摘要：

We calculate semiclassical S-matrix elements S mn by numerical integration along complex-valued trajectories, by avoiding (simply) previously reported trajectory divergences. Now, one can numerically calculate even S mn ≈ 10 11 for the Secrest-Johnson system (their lowest S mn 2), instead of only S mn 2 > 10 3. Agreement is excellent.

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Theoretical or Mathematical/ atomic collision processes chemical reactions molecular collision processes/ inelastic collisions classically inaccessible transitions complex valued trajectories Secrest Johnson system semiclassical transition probabilities reactive collisions semiclassical S-matrix elements numerical integration trajectory divergences/ A3270F Atomic lifetimes, absolute and relative intensities, transition probabilities A3370F Molecular lifetimes, absolute and relative line and band intensities A3420 Interatomic and intermolecular potentials and forces A3440 Elastic scattering of atoms and molecules A3450 Inelastic scattering of atoms and molecules A8230 Specific chemical reactions reaction mechanisms