Multiple Bonds (Molecules and Radicals) - Hardcover

Inhaltsangabe

Quantum chemical computations now provide a viable alternative to experimental methods for the determination of accurate structures of polyatomic molecules. All possible combinations of a set of chemical elements can be computed systematically at uniform level of theory (here MP2/6-31G** has been employed throughout). These good quality geometries will suffice for many purposes, and can be used as starting points for experimental structural refinements or further ab initio geometry computations at higher theoretical levels. This present first subvolume surveys molecules with multiple bonds comprised of the chemical elements from the three first periods. The metallic elements are included as well. A visual representation of each molecule with the bondlengths and bond angles is presented in parallel to the coordinates, thelatter are also on a floppy disk included in the handbook for ease of the user.

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