Electronic decay of molecular clusters: non-stationary states computed by standard quantum chemistry methods

Cationic inner valence states of molecular clusters have recently been show n to decay via a novel intermolecular mechanism. To compute the lifetimes a nd energies of the non-stationary states, we advocate the strategy to use s tandard quantum chemistry procedures augmented by complex absorbing potenti als. A new and efficient complex absorbing potential has been implemented t o take the non-compact geometry of a molecular cluster into account. Numeri cal results obtained for(HF)(2)(+) are presented. (C) 1999 Elsevier Science B.V. All rights reserved.