THE REACTIONS AL(P-2)-2-]ALH2(1(2)A',2(2)A')-]ALH2(X(2)A(1)) OR ALH(X-1-SIGMA(+))+H - UNUSUAL CONICAL INTERSECTIONS AND POSSIBLE NONADIABATIC RECROSSING(H)
G. Chaban et al., THE REACTIONS AL(P-2)-2-]ALH2(1(2)A',2(2)A')-]ALH2(X(2)A(1)) OR ALH(X-1-SIGMA(+))+H - UNUSUAL CONICAL INTERSECTIONS AND POSSIBLE NONADIABATIC RECROSSING(H), The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(43), 1997, pp. 7953-7959
The energies and derivative couplings are computed in the vicinity of
the 1(2)A'-2(2)A' seam of conical intersections for AlH2. It is shown
that the reaction path for the decomposition of excited vibrational le
vels of AlH2(X(2)A(1)) to Al + H-2 passes quite close to the minimum e
nergy crossing point (MECP), the minimum energy point on the seam of c
onical intersections. Near the MECP the seam of conical intersections
exhibits an unusual trifurcation with a C-2v portion dividing into a b
ranch that preserves C-2v symmetry and two symmetry equivalent branche
s that have only C-s symmetry.