Abstract
The energies and derivative couplings are computed in the vicinity of the 12A‘−22A‘ seam of conical intersections for AlH2. It is shown that the reaction path for the decomposition of excited vibrational levels of AlH2(X2A1) to Al + H2 passes quite close to the minimum energy crossing point (MECP), the minimum energy point on the seam of conical intersections. Near the MECP the seam of conical intersections exhibits an unusual trifurcation with a C2v portion dividing into a branch that preserves C2v symmetry and two symmetry equivalent branches that have only Cs symmetry.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.