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.