### Ab Initio Molecular Dynamics: Proton Transport In Water

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A model for incoherent energy transfer is considered in § 3, together with computer simulations of the transfer process. In § 4 we describe the experiments, and in § 5 the results at temperatures between 1.4 and 20 K are given. In § 6 we discuss the results using the …

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### Correlated electron-nuclear motion

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The concept of non-adiabatic transition has been widely used to describe various dynamical processes. The root of this concept is the adiabatic treatment of dynamical processes in which the complete system is approximately decomposed to two parts, based on the assumption that part of the complete system usually changes in a much shorter time-scale than the rest and can be adjusted

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Electron transfer process in which the reacting system remains on a single electronic sur- See also diabatic electron transfer. ADIABATIC PHOTOREACTION that occurs on a single "potential-energy surface". Within the "Born-Oppenheimer approximation", a reaction of an excited state species Compare diabatic photoreaction. ADMR See ODMR.

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charge transfer, transfer excitation and transfer ionization. The di erential cross sections and the contributions from di erent charge transfer mechanisms within various Born approximations are compared with experimental data. The role of the electron-electron correlations in the initial helium state is discussed in detail.

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### 20/01/2010 Quantum Master Equations for the Electron

the required form (23), but the potential energy operator often does not. It then ular nuclei is determined by a single Born-Oppenheimer potential energy surface. However, in vibronic coupling systems, there are several coupled electronic states of Population transfer takes place initially to the B2 state before being

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k= Aexp( ) : (1) Here Ais the pre-exponential factor, is the inverse temperature, and is the Arrhenius ac-tivation energy—the minimal energy required for reactants to transform into products. In fact an activation energy for a chemical reaction is commonly deﬁned from an Arrhenius plot by plotting log(k) as a …

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