IT electronic states, 636-640 theoretical background, 625-626 vibronic coupling, 631 triatomic molecules, 587-598, 595-598 Hamiltonian selection, 612-615 linear models, 616-618 vibronic coupling, singlet states, [Pg.776]

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, [Pg.784]

Infinite-order sudden approximation (lOSA), electron nuclear dynamics (END), molecular systems, 345-349 Inidal relaxation direction (TRD), direct molecular dynamics, theoretical background, 359-361 Inorganic compounds, loop construction, photochemical reactions, 481-482 In-phase states [Pg.790]

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 [Pg.790]

Longuet-Higgins phase-based treatment, three-particle reactive system, 157-168 theoretical background, 43-44 observability, 208 quantum theory, 200 Phase-inverting reactions molecular model, 496-499 phase-change rule, pericyclic reactions, 449-450 [Pg.800]

ABBA models, 631-633 Hamiltonian equations, 626-628 HCCS radical, 633-640 perturbadve handling, 641-646 theoretical background, 625-626 triatomic molecules minimal models, 615-618 vibronic coupling, singlet states, [Pg.800]

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