Conical intersections location

With the modified expression we can now extend the solution of Eq. (162) to any number of conical intersections. The solution in Eq. (162) stands for a single conical intersection located at an arbitrary point ( yo,0 /o)- Since ta(, 0) and T,(<7,0) are scalars the solution in case of N conical intersections located at the... 

II electronic states, 634-640 theoretical background, 625-626 triatomic molecules, 611-615 pragmatic models, 620-621 Ab initio multiple spawning (AIMS) conical intersection location, 491-492 direct molecular dynamics, 411-414 theoretical background, 360-361 Adiabatic approximation geometric phase theory ... 

Complete active space self-consistent field (CASSCF) technique conical intersection location, 492-493 direct molecular dynamics ... 

Yang-Mills fields, 249-250, 255-257 Lagrangian multiplier, conical intersection location, 488-489, 565 Laguerre polynomials, Renner-Teller effect, triatomic molecules, 589—598 Lanczos reduction ... 

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 ... 

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

It is interesting that the biradical geometries of the purine bases, resulting from the twisting of the N3-C2 bond, are very similar to the geometries of the nucleobases at the S1(tttt )/S0 conical intersections located by higher levels of theory [17-20], There is also a close geometrical similarity between the biradical state of pyrimidine... 

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