Conical intersections two-state systems

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... 

The Solution for a Single Conical Intersection The curl equation for a two-state system is given in Eq. (26) ... 

To summarize our findings so far, we may say that if indeed the radial component of a single completely isolated conical intersection can be assumed to be negligible small as compared to the angular component, then we can present, almost fully analytically, the 2D field of the non-adiabatic coupling terras for a two-state system formed by any number of conical intersections. Thus, Eq. (165) can be considered as the non-adiabatic coupling field in the case of two states. 

In this section, we concentrate on a few examples to show the degree of relevance of the theory presented in the previous sections. For this purpose, we analyze the conical intersections of two real two-state systems and one real system resembling a tri-state case. 

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 ... 

C2H-molecule (1,2) and (2,3) conical intersections, real two-state systems, 109-112... 

Abstract In this article we present a survey of the various conical intersections which govern potential transitions between the three lower electronic states for the title molecular system. It was revealed that these three states, for a given fixed HH distanee, Rhhj usually form four conical intersections two between the two lower states and two between the two upper states. One of the four is the well-known equilateral Dsh ci and the others are, essentially, C2V cis One of them is located on the symmetry line perpendicular to the HH axis (like the Dsh ci) and the other two are located on both sides of this symmetry line and in this way form the twin C2V cis. The study was carried out for two Rnn-values, namely, Rhh O.74 and 0.4777 A. 

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