Nonadiabatic chemical dynamics tunneling transition

Quantum mechanical effects—tunneling and interference, resonances, and electronic nonadiabaticity— play important roles in many chemical reactions. Rigorous quantum dynamics studies, that is, numerically accurate solutions of either the time-independent or time-dependent Schrodinger equations, provide the most correct and detailed description of a chemical reaction. While hmited to relatively small numbers of atoms by the standards of ordinary chemistry, numerically accurate quantum dynamics provides not only detailed insight into the nature of specific reactions, but benchmark results on which to base more approximate approaches, such as transition state theory and quasiclassical trajectories, which can be applied to larger systems. 

It is getting more and more important to treat realistic large chemical and even biological systems theoretically by taking into account the quantum mechanical effects, such as nonadiabatic transition, tunneling, and intereference. The simplest method to treat nonadiabatic dynamics is the TSH method introduced... 

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