Abstract
The possible geometries of the anionic hydrogen clusters Hn-3≤nodd≤11 have been investigated. The equilibrium ground state structures have been obtained at the coupled-cluster singles and doubles (CCSD) method using the augmented correlation consistent polarized valence quadruple-zeta (aug-cc-pVQZ) basis set. For the first time, new structural isomers ofHn- clusters are reported. The coupled cluster including perturbative triple excitations (CCSD(T)) and the diffusion quantum Monte-Carlo (DMC) methods have been employed to both ground state energies and structural properties calculations. The charge distributions of the studied species have been computed by the natural bond analysis (NBO).
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