Molecular systems intersections

B. The Study of a Real Three-State Molecular System Strongly Coupled (2,3) and (3,4) Conical Intersections... [Pg.635]

By following Section II.B, we shall be more specific about what is meant by strong and weak interactions. It turns out that such a criterion can be assumed, based on whether two consecutive states do, or do not, form a conical intersection or a parabolical intersection (it is important to mention that only consecutive states can form these intersections). The two types of intersections are characterized by the fact that the nonadiabatic coupling terms, at the points of the intersection, become infinite (these points can be considered as the black holes in molecular systems and it is mainly through these black holes that electronic states interact with each other.). Based on what was said so far we suggest breaking up complete Hilbert space of size A into L sub-Hilbert spaces of varying sizes Np,P = 1,..., L where... [Pg.663]

Matsika S (2007) Conical intersections in molecular systems. In Lipkowitz KB and Cundari TR (eds.) Reviews in computational chemistry, vol. 23, Wiley-VCH, New Jersey, pp 83-124... [Pg.327]

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 ... [Pg.74]

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 ... [Pg.88]

Longuet-Higgins phase-based treatment, two-dimensional two-surface system, scattering calculation, 154-155 three-state molecular system, 134-137 two-state molecular system, single conical intersection solution, 98-101 permutational symmetry, degenerate/near-degenerate vibrational levels, 730-733 Polyene molecules ... [Pg.93]

Restriction equations, molecular systems, component amplitude analysis, reciprocal relations, 215-217 Robb, Bemardi, and Olivucci (RBO) method, conical intersection location, 489—490 Rotational couplings ... [Pg.96]