Collect. Czech. Chem. Commun. 1988, 53, 1989-1994

The sulfur dioxide-hydrogen fluoride complex. Additional information to the experiment from ab initiocalculations

Stefan Gerber and Hanspeter Huber

Institute of Physical Chemistry, CH-4056 Basel, Switzerland


The structure and D-nuclear quadrupole coupling constant of the title complex are calculated by ab initio SCF methods. The results are compared with recently published experimental data. The calculations yield additional information not amenable to the experiment.