Bálint Nyulasi and Attila Kovács
Theoretical study of F-–(H2)n and Cl-–(H2)n (n = 1-8) anion complexes
Chemical Physics Letters, 426 (2006) 26-29
In the present study the structural and bonding properties of F-–(H2)n and Cl-–(H2)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-–(H2)n and Cl-–(H2)n complexes. The strength of the F-–H2 interaction depends strongly, while that of the Cl-–H2 one only marginally on the number of H2 ligands. Our NBO analysis revealed a considerable charge transfer from the halide ion to the s*(H2) orbital.