Electron nuclear dynamics , molecular

C. General Electron Nuclear Dynamics Molecular Processes... 

In Chapter VI, Ohm and Deumens present their electron nuclear dynamics (END) time-dependent, nonadiabatic, theoretical, and computational approach to the study of molecular processes. This approach stresses the analysis of such processes in terms of dynamical, time-evolving states rather than stationary molecular states. Thus, rovibrational and scattering states are reduced to less prominent roles as is the case in most modem wavepacket treatments of molecular reaction dynamics. Unlike most theoretical methods, END also relegates electronic stationary states, potential energy surfaces, adiabatic and diabatic descriptions, and nonadiabatic coupling terms to the background in favor of a dynamic, time-evolving description of all electrons. 

Dedication to science and commitment to excellence in his work is manifest in Yngve s Electron Nuclear Dynamics effort. Novel use has been made of available techniques in order to establish an effective framework for the exploration of the molecular quantum theoretical thicket by means of inspired choices away from the well trodden paths. 

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,... 

Free and Lombardi (FL) models, Renner-Teller effect, triatomic molecules, 618-621 Free electrons, electron nuclear dynamics (END), time-dependent variational principle (TDVP), 333-334 Frozen Gaussian approximation direct molecular dynamics ... 

Intraanchor reactions, conical intersection, two-state systems, 437-438 Intramolecular electron transfer, electron nuclear dynamics (END), 349-351 Intrinsic reaction coordinate (IRC), direct molecular dynamics, theoretical background, 358-361... 

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