Yarkony David R
Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, USA.
J Chem Phys. 2004 Jul 8;121(2):628-31. doi: 10.1063/1.1772351.
The role of conical intersections in the photodissociation of the A 1A2" state of NH3 is investigated using extended atomic basis sets and a configuration state function expansion of approximately 8.5 million terms. A previously unknown portion of the 1 1A-2 1A seam of conical intersections with only C(s) symmetry is located. This portion of the seam is readily accessible from the equilibrium geometry of the A 1A2" state. These conical intersections are expected to play a role in the competition between adiabatic and nonadiabatic pathways for NH3(A 1A2") photodissociation.
