Multiple Bonds

Quantum chemical computations now provide a viablealternative to experimental methods for the determination ofaccurate structures of polyatomic molecules. All possiblecombinations of a set of chemical elements can be computedsystematically at uniform level of theory (here MP2/6-31G**has been employed throughout). These good quality geometrieswill suffice for many purposes, and can be used as startingpoints for experimental structural refinements or further abinitio geometry computations at higher theoretical levels.This present first subvolume surveys molecules with multiplebonds comprised of the chemical elements from the threefirst periods. The metallic elements are included as well. Avisual representation of each molecule with the bondlengthsand bond angles is presented in parallel to the coordinates,thelatter are also on a floppy disk included in thehandbook for ease of the user.