ELECTRON DETACHMENT ENERGIES OF CLOSED-SHELL ANIONS CALCULATED WITH ARENORMALIZED ELECTRON PROPAGATOR

Vertical electron detachment energies of 10 closed-shell anions (F-, O H-, NH2-, Cl-, SH-, PH2-, CN-, BO-, AlO-, AIS(-)) are calculated with an ab initio implementation of a new electron propagator approximation . In this method, the reference state is defined in terms of the Bruec kner-doubles coupled-cluster wavefunction. The operator manifold consi sts of hole (h), particle (p), shakeup (2hp) and shake on (2ph) operat ors. Couplings between 2hp and 2ph operators are neglected. Augmented correlation-consistent triple-zeta basis sets are used. Estimates of t he corresponding adiabatic electron detachment energies (electron affi nities of the neutrals) are compared with photoelectron experiments. T he maximum error is 0.14 eV; the average absolute error is 0.05 eV. (C ) 1998 Elsevier Science B.V. All rights reserved.