Valence and diffuse-bound anions of noble-gas complexes with uracil

Livia Streit, O. Dolgounitcheva, V. G. Zakrzewski, J. V. Ortiz & Joseph Vincent Ortiz
Valence-bound (VB) and diffuse-bound (DB) anions of noble-gas (Ar, Kr, and Xe) complexes with uracil have been studied with ab initio methods. MP2 optimizations revealed minima corresponding to anions of both kinds in each case. Coupled-cluster singles and doubles with perturbative triples, CCSD(T), and electron propagator single-point calculations were performed in order to assess vertical and adiabatic electron detachment energies of these complexes. Ab initio electron propagator calculations employed the outer valence Green’s function and...
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