By István Mayer
While sleek computational equipment offers us with the wave functionality of a molecule in numerical shape, so much laptop courses lack the delicate instruments had to extract chemical options from those wave features. Saving researchers sizeable time and strength confusion, this quantity collects and organizes these demonstrated instruments presently scattered during the literature and info their software. It offers speedy entry for these desiring to calculate such severe components as bond order and valence indices, and atomic and diatomic contributions to molecular strength. aiding fabric is accessible for obtain from the authors' constantly up to date website.
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Bond Orders and Energy Components: Extracting Chemical Information from Molecular Wave Functions by István Mayer