Quantum mechanical calculations for the H2O + hnu --> O(1D) + H2 photodissociation process.
Quantum mechanical wavepacket calculations for the photodissociation of water in the second absorption band are presented. Using O + H2 Jacobi coordinates, partial cross sections for the O(1D) + H2 channel are calculated for different initial rotational states. Conical intersection and Renner-Teller effects are included. The branching ratios for the four accessible dissociation channels at 121.6 nm are in good agreement with experiment (J. Chem. Phys. 1982, 77, 2432). The calculations predict significant rotational and vibrational excitation of the H2 fragments. Photodissociation of ortho and para water produces predominantly, but not exclusively, ortho and para H2 fragments, respectively.
van Harrevelt
Rob
R
Institute for Molecules and Materials, Radboud University Nijmegen, Toernooiveld 1, 6525 ED Nijmegen, the Netherlands.
van Hemert
Marc C
MC