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The systematic study of the growth of water clusters is of interest. The potential energy profiles for the reactions F+(H2O)n, (n=1–4) have been investigated using the CCSD(T) method. Final energetics have been evaluated with the CCSD(T)/cc-pVQZ method. All the stationary points have been located. Structurally, the stationary points on the F+(H2O)n potential energy surfaces are related. Energetically,...
Theoretical studies have been carried out on the structure of the endohedral CoGe 10- cluster anion using ab initio (HF) and density functional theory (DFT-B3LYP) methods in conjunction with effective core potential basis sets (LanL2DZ and LanL2DZ*). For the important structures, all-electron basis sets plus polarization and diffuse functions (6-31+G*) are also used. At the levels...
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