Statistical theory of nonadiabatic transitions

Statistical theory of nonadiabatic transitions.

Based on results of the preceding paper, and assuming fast equilibration in phase space to the temperature of the surrounding media compared to the time scale of a reaction, we formulate a statistical theory of intramolecular nonadiabatic transitions. A classical mechanics description of phase space dynamics allows for an ab initio treatment of multidimensional reaction coordinates and easy com...

I-E Theory of Nonadiabatic Transitions

The Zhu-Nakamura theory was proved to work well within the TSH (trajectory surface hopping) scheme in the case of DH2 which presents a typical example of crossing seam type chemical reactions. It was found that the classically forbidden nonadiabatic transitions which cannot be treated by the Landau-Zener theory play important roles. In the present work the similar kind of analysis is carried ou...

I-E Theory of Nonadiabatic Transitions

The newly implemented trajectory surface hopping (TSH) method for the collinear system with use of the Zhu-Nakamura semiclassical theory of nonadiabatic transition [C. Zhu, K. Nobusada, and H. Nakamura, J.Chem.Phys. 115, 3031 (2001)] is extended to treat 3D nonadiabatic reactions. Since the avoided crossing seam becomes a two-dimensional surface in the 3D system, the nonadiabaric transition reg...

Nonadiabatic transitions in electrostatically trapped ammonia molecules

Competitive pathways via nonadiabatic transitions in photodissociation.

Photodissociation processes of molecules and radicals involving multiple pathways and nonadiabatic crossings are studied using the photofragment imaging technique and the core-sampling version of time-of-flight spectroscopy. Capabilities and challenges are illustrated by two systems. The isocyanic acid system demonstrates how interactions among potential energy surfaces can change during dissoc...