Vibronic dynamics in polyatomic molecules

Natural Orbitals Nonadiabatic Derivative Couplings Photochemistry Photodissociation Dynamics Valence Bond Curve Crossing Models Vibronic Dynamics in Polyatomic Molecules. 

Electronic Diabatic States Definition, Computation, and Applications Gradient Theory Photochemistry Photodisso ciation Dynamics Vibronic Dynamics in Polyatomic Molecules. 

Classical Dynamics of Nonequilibrium Processes in Fluids Integrating the Classical Equations of Motion Control of Microworld Chemical and Physical Processes Mixed Quantum-Classical Methods Multiphoton Excitation Non-adiabatic Derivative Couplings Photochemistry Rates of Chemical Reactions Reactive Scattering of Polyatomic Molecules Spectroscopy Computational Methods State to State Reactive Scattering Statistical Adiabatic Channel Models Time-dependent Multiconfigurational Hartree Method Trajectory Simulations of Molecular Collisions Classical Treatment Transition State Theory Unimolecular Reaction Dynamics Valence Bond Curve Crossing Models Vibrational Energy Level Calculations Vibronic Dynamics in Polyatomic Molecules Wave Packets. 

Having introduced the basic concepts and numerical techniques, we briefly discuss representative examples of vibronic dynamics in polyatomic molecules. These serve to illustrate key features of relevant obsei-vables and also the type of... 

Weakly bound systems from van der Waals to strong hydrogen bonds are treated theoretically in ECC in the article by Bogumil Jeziorski Intermolecular Interactions by Perturbation Theory). Related articles are those of Tucker Carrington Vibrational Energy Level Calculations), Wolfgang Domcke Vibronic Dynamics in Polyatomic Molecules), and of Martin Quack Multiphoton Excitation). 

Doktorov, E.V, Malkin, I.A., and Manlco, VI. (1975) Dynamical symmetry of vibronic transitions in polyatomic molecules and the Eranck-Condon principle. /. Mol. Spectrosc., 56, 1 Doktorov, E.V, Malkin, I.A., and Manlco, VI. (1977) Dynamical symmetry of vibronic transitions in polyatomic molecules and the Franck-Condon principle. /. Mol. Spectrosc., 64, 302. 

From a dynamical (and/or spectroscopic) perspective, we may ask ourselves how to describe and predict the vibronic structures which are superimposed on many low resolution Abs. Cross Sections. These vibronic structures are deeply linked to the time evolution of the wavepacket, after the initial excitation, over typical times of a few hundreds of femtoseconds as discussed by Grebenshchikov et al. [31]. In ID, for a diafomic molecule, fhe fime evolufion is rafher simple when only one upper electronic state is involved. In contrast, for friafomic molecules fhe 3D character of the PESs makes the wavepacket dynamics intrinsically complex. So, for most of the polyatomic molecules, the quantitative interpretation of fhe vibronic structures superimposed to the absorption cross section envelope remains a hard task for two main reasons first because it requires high accuracy PESs in a wide range of nuclear coordinates and, second, it is not easy to follow fhe ND N = 3 for triafomic molecules) wavepackef over several hundred femtoseconds,... 

The coupling between electronic potential energy surfaces (PESs) through nuclear vibrational degrees of freedom is a generic feature of polyatomic molecules. Such a coupling, commonly referred to as vibronic coupling, initiates a wide variety of new phenomena in molecular dynamics. Particularly, conical intersections of PESs in this context are most common in polyatomic molecular systems and have made considerable impact, which is attested by the appearance of many articles in the present book. 

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