Permutational symmetry, adiabatic states

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.76]

HCCS radical, Renner-Teller effect, tetraatomic molecules, II electronic states, 633-640 H2D molecule, non-adiabatic coupling, two-state molecular system, 107-109 HD2 molecule, permutational symmetry isotopomers, 713-717 potential energy surfaces, 692-694 Heaviside function ... [Pg.80]

Invariant operators, permutational symmetry, conical intersection, adiabatic state, 735-737... [Pg.82]

The local permutational symmetry [Aa ] [AB ] is restricted such that the total permutational symmetry [A] is contained in T a 1 [V . When [Aa] [Ab] and [Aa ] [AB ] are not equal the corresponding separated molecule energies are different. Then for [Aa] [AB] / [Aa ] [AB ], the [Aa] [Ab] and [Aa ] [AB ] states are on different potential surfaces, and the process (5-9) is nonadiabatic. Thus the nonadiabatic reaction (5-9) might be expected to be most probably when the spin-free adiabatic potentials approach close to one another, since this is just the condition for the breakdown of the adiabatic approximation (see Sect. IV). [Pg.15]