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Accuracy and limitations of second-order many-body perturbation theory for predicting vertical detachment energies of solvated-electron clusters
2006
Physical Chemistry, Chemical Physics - PCCP
Vertical electron detachment energies (VDEs) are calculated for a variety of (H 2 O) n À and (HF) n À isomers, using different electronic structure methodologies but focusing in particular on a comparison between second-order Møller-Plesset perturbation theory (MP2) and coupled-cluster theory with noniterative triples, CCSD(T). For the surface-bound electrons that characterize small (H 2 O) n À clusters (n r 7), the correlation energy associated with the unpaired electron grows linearly as a
doi:10.1039/b513098k
pmid:16482246
fatcat:nryizs4ptzbp3dwrdmdjmi2kl4