Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 112, Issue 14, Pages 3002-3009Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp711857w
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Quantum mechanical wavepacket calculations for the photodissociation of water in the second absorption band are presented. Using O + H-2 Jacobi coordinates, partial cross sections for the O(D) + H, 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 H-2 fragments. Photodissociation of ortho and para water produces predominantly, but not exclusively, ortho and para H-2 fragments, respectively.
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