The photoelimination of molecular hydrogen in the lowest two excited singlet states was analyzed. The diabatic potential energy surfaces (2D-PES) curves of the ground and lowest ten singlet and triplet excited states were modeled by fitting analytical functions. The time evolution in these 2D-PES was followed by means of a fast Fourier transform algorithm to solve the Schrödinger equation. It was observed that the H2 elimination occured in less than 10 fs when the wave packet propagation were performed on the PES obtained after relaxation of metal complexes.
|Journal||Journal of Chemical Physics|
|Publication status||Published - 1 Oct 2004|