Abstract
In the present study, the structural and bonding properties of F −–(H 2) n and Cl −–(H 2) n ( n = 1–8) anion complexes have been investigated by quantum chemical calculations at the MP2/aug-cc-pVTZ level. The computations gave different global minimum structures for most of the F −–(H 2) n and Cl −–(H 2) n complexes. The strength of the F −–H 2 interaction depends strongly, while that of the Cl −–H 2 one only marginally on the number of H 2 ligands. Our NBO analysis revealed a considerable charge transfer from the halide ion to the σ ∗(H 2) orbital.
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