Molecules triatomic, conical intersections

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 ... 

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 ... 

Conical intersections between electronically adiabatic potential energy surfaces are not only possible but actually quite frequent, if not prevalent, in polyatomic systems. Some examples are triatomic systems whose isolated atoms have 2S ground states [1,2] such as H3 and its isotopomers (DH2, HD2, HDT, etc.), LiH2 and its isotopomers, and tri-alkali systems such as Na3 and LiNaK. Many other kinds of polyatomic molecules also display such intersections. The reason is that they have three or more internal nuclear motion degrees of freedom, and only two independent relations between electronic Ham-... 

We denote the d-dimensional internal nuclear parameter space by A4 (d = 3 for triatomics) and the subspace of A4 for which a conical intersection occurs by 2 c A4. The subspace 2 is of dimension d — 2, and for triatomic molecules it is a one-dimensional curve in the three-dimensional nuclear parameter space Two conditions, tt(x) = 0 and v(x) = 0, define... 

The effect of conical intersections on the state-specific and state-to-state reactive and nonreactive scattering attributes was demonstrated with the aid of an extended two coordinate quasi Jahn-Teller (JT) model. In recent years, the photodissociation dynamics of triatomic molecules, for example O3 and H2S, have been studied by calculating the diabatic electronic states and their couplings employing an ah initio approach. The reactive scattering dynamics of insertion reactions, for example, C - - H2, ... 

Systematic Location of Intersecting Seams of Conical Intersection in Triatomic Molecules The 12a - 22a Conical Intersections in BH2. 

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