Electron nuclear dynamics , final-state

Density functional theory, direct molecular dynamics, complete active space self-consistent field (CASSCF) technique, non-adiabatic systems, 404-411 Density operator, direct molecular dynamics, adiabatic systems, 375-377 Derivative couplings conical intersections, 569-570 direct molecular dynamics, vibronic coupling, conical intersections, 386-389 Determinantal wave function, electron nuclear dynamics (END), molecular systems, final-state analysis, 342-349 Diabatic representation ... 

Wigner rotation/adiabatic-to-diabatic transformation matrices, 92 Electronic structure theory, electron nuclear dynamics (END) structure and properties, 326-327 theoretical background, 324-325 time-dependent variational principle (TDVP), general nuclear dynamics, 334-337 Electronic wave function, permutational symmetry, 680-682 Electron nuclear dynamics (END) degenerate states chemistry, xii-xiii direct molecular dynamics, structure and properties, 327 molecular systems, 337-351 final-state analysis, 342-349 intramolecular electron transfer,... 

Reactive collisions, electron nuclear dynamics (END), molecular systems, 338—342 final-state analysis, 343 -349... 

Switching electronic population to different final states with high efficiency via SPODS is a fundamental resonant strong-field effect as the only requirement is the use of intense ultrashort laser pulses exhibiting temporally varying optical phases, such as phase jumps [67, 68, 70, 71] or chirps [44, 72]. Only recently, these concepts were transferred to molecules, where the coupled electron-nuclear dynamics have to be considered in addition [73,74]. 

When the field is absent and the nuclei are viewed as quantum particles, a complete description requires inclusion of electron-phonon and spin-orbit coupling operators. Now, the By( )-coefficients couple electronic states whose diabatic potential energy surfaces jrield degenerate functions for the nuclear dynamics. Finally, these geometry-dependent coefficients couple all diabatic electronic states whenever a fuUy quantum-mechanical molecular system is embedded in an external field. 

Because the mapping approach treats electronic and nuclear dynamics on the same dynamical footing, its classical limit can be employed to study the phase-space properties of a nonadiabatic system. With this end in mind, we adopt a onemode two-state spin-boson system (Model IVa), which is mapped on a classical system with two degrees of freedom (DoF). Studying various Poincare surfaces of section, a detailed phase-space analysis of the problem is given, showing that the model exhibits mixed classical dynamics [123]. Furthermore, a number of periodic orbits (i.e., solutions of the classical equation of motion that return to their initial conditions) of the nonadiabatic system are identified and discussed [125]. It is shown that these vibronic periodic orbits can be used to analyze the nonadiabatic quantum dynamics [126]. Finally, a three-mode model of nonadiabatic photoisomerization (Model III) is employed to demonstrate the applicability of the concept of vibronic periodic orbits to multidimensional dynamics [127]. 

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