### Correlated electron-nuclear motion

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The adiabatic limit of the exact factorization of the electron-nuclear wave function F. G. Eich1 and Federica Agostini2, 1Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, D-22761 Hamburg, Germany 2Max Planck Institute of Microstructure Physics, Weinberg 2, D-06120 Halle, Germany (Dated: July 19, 2016) We propose a procedure to analyze the relation between

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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.

### Dynamic Eﬀects on the Charge Transport in an Organic Near

Ab Initio Molecular Dynamics: Proton Transport In Water fest and Born Oppenheimer MD. For both of them a product ansatz for the nuclear and the electronic wave function is chosen which leads to a mean eld description. Nuclei are approx- pof protons the di usion coe cient for a single hopping process

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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

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

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### c. carbogno Ab initio investigation of the laser induced a

Int. J. Mol. Sci. 2002, 3 193 where M= M AM B=(M A+ M B) is the reduced mass of the nuclei Aand Bwith corresponding masses M A and M B, R is the vector connecting the nuclei, r denotes the set of the electronic coordinates measured from the centre of nuclear mass, and H el(r;R) is the so-called electronic Hamiltonian, which contains operators of the kinetic energy for the electrons and all

### Nonadiabatic Dynamics: Mean-Field and Surface Hopping

Index a absorption 47 accessibility, inelastic scattering 79–80 actinides 99 actual spin 101 atomic form factor 103 attenuation coefﬁcient 114 Auger electrons 47 averaged correlation function 89 k K-edge 46 kernel –response function, retarded 147 150

### Quantum Tunneling of Thermal Protons Through Pristine

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.

### Density functional theory of electron transfer beyond the

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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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### Chapter 7 Lattice vibrations

PHYSICAL REVIEW B 85, 115440 (2012) Current-induced switching in transport through anisotropic magnetic molecules Niels Bode, 1Liliana Arrachea,2 Gustavo S. Lozano,2 Tamara S. Nun

### Energy transfer between Jahn-Teller systems in RbMnF,

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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Equation is a Born Oppenheimer approximation. The electronic wave function F contains only the separation of the nuclei in the form of R. The Nuclear wave function N (R) is written as a product of a vibrational wave function N (R) and a rotational wave function U( , ) so that following the notation of 5c above R = (R, , ).

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### 1 The Physical Origin of Covalent Bonding - Wiley-VCH

THE JOURNAL OF CHEMICAL PHYSICS 146, 074304 (2017) Electron-nuclear wave-packet dynamics through a conical intersection Kilian Hader, 1Julian Albert, E. K. U. Gross,2 and Volker Engel1 1Institut fur Physikalische und Theoretische Chemie, Universit¨ at W¨ urzburg, Emil-Fischer-Strasse 42,¨ Campus Nord, 97074 Wurzburg, Germany¨

### 15 Electron-Phonon Coupling - cond-mat.de

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