Equilibrium structure of the hydrogen bonded dimer H2O ⋯ HF

The equilibrium structure of the hydrogen bonded complex H2O HF has been calculated ab initio using the CCSD(T) method with basis sets up to sextuple- quality with diffuse functions and taking into account the basis set superposition error correction. The calculations carried out confirm the importance of diffuse functions and of counterpoise correction to obtain an accurate geometry. The most important point is that the basis set convergence is extremely slow and, for this reason an accurate ab initio structure requires a very large basis set. Nevertheless, the ab initio structure is significantly different from the experimental r0 and rm structures. Analysis of the basis set convergence and of the approximations used for the determination of the experimental structures indicates that the ab initio structure is expected to be more reliable.

Acid gas hazards in the crater of Villarrica volcano (Chile)

The atmospheric concentrations of the acid gases SO2, HCl, and HF were measured during austral summer 2001 in the summit crater area of Villarrica volcano using 'filter packs'. These data were collected in order to assess the acid gas hazards to tourists who ascend the volcano. The authors compared their acid gas concentration results with exposure limits outlined by the National Institute of Occupational Safety and Health (NIOSH-United States of America). The authors conclude that tourists who visit the summit crater of Villarrica may be exposed to non-lethal concentrations of SO2 and HCl that exceed the recommended exposure limits defined by NIOSH, while atmospheric concentrations of HF do not exceed the recommended exposure limits.