Electronic states, adiabatic-to-diabatic

Dirichlet conditions, electronic states, adiabatic-to-diabatic transformation, two-state system, 304-309... 

Neumann boundary conditions, electronic states, adiabatic-to-diabatic transformation, two-state system, 304-309 Newton-Raphson equation, conical intersection location locations, 565 orthogonal coordinates, 567 Non-Abelian theory, molecular systems, Yang-Mills fields nuclear Lagrangean, 250 pure vs. tensorial gauge fields, 250-253 Non-adiabatic coupling ... 

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,... 

Single-valued potential, adiabatic-to-diabatic transformation matrix, non-adiabatic coupling, 49-50 topological matrix, 50-53 Skew symmetric matrix, electronic states adiabatic representation, 290-291 adiabatic-to-diabatic transformation, two-state system, 302-309 Slater determinants ... 

Chapuisat, X., Nauts, A. and Dehareng-Dao, D. Adiabatic-to-diabatic electronic state transformation and curvilinear nuclear coordinates for molecular systems, Chem.Phys.Lett., 95 (1983), 139-143... 

Electron transfer (ET) is generally cast in terms of charge-localized diabatic states and charge densities (the initial and final state densities referred to above as pa) [28-30], These states differ from the corresponding eigenstates (the adiabatic states), which may be probed experimentally (spectroscopy) or theoretically (e.g., Cl or TD DFT), and various procedures have been developed for transforming adiabatic to diabatic states [60]. In one... 

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