Electron photodetachment in C-60(-): Quantum molecular dynamics with a non-empirical, 'on-the-fly' calculated potential

An approximate quantum dynamical simulation of a large polyatomic system em ploying a non-empirical potential, which is calculated 'on-the-fly' using a Kohn-Sham approach within the local density approximation is presented. A mean-field calculation based on the classical separable potential (CSP) met hod for 41 coupled vibrational modes allows for a detailed analysis of the fast dynamics following electron photodetachment in the buckminsterfulleren e anion and provides a vibrationally resolved photoelectron spectrum that i s in good agreement with experiment. (C) 2000 Elsevier Science B.V. All rig hts reserved.