title: Visualizing dispersion interactions through the use of local orbital spaces.
abstract: The interpretation of chemical properties/phenomena can often be aided through the use of imagery. The mapping of molecular electrostatic potentials is a prime example, serving as a guideline in the design of novel compounds or understanding transition state stabilization effects. It is today a common tool for theoreticians and experimentalists alike. With the emergence of concepts such as dispersion energy donors, and the overall importance of dispersion in chemical systems, representations targeting such a class of interactions are warranted. In this work, we make use of local orbital analysis to extract dispersion interactions and represent them in a scalar quantity, the Dispersion Interaction Density (DID). A particular advantage of the method is the possibility to represent at the same footing intermolecular and intramolecular interactions in a straightforward fashion from wave function calculations. We present examples for the benzene dimer, several substituted benzenes and a coupled diamondoid molecule. © 2016 Wiley Periodicals, Inc.
authors.affiliation: Institut für Physikalische Chemie, Georg-August-Universität Göttingen, Tammannstrasse 6, Göttingen, D-37077, Germany.
authors.forename: Axel
authors.initials: A
authors.lastname: Wuttke
authors.affiliation: Institut für Physikalische Chemie, Georg-August-Universität Göttingen, Tammannstrasse 6, Göttingen, D-37077, Germany.
authors.forename: Ricardo A
authors.initials: RA
authors.lastname: Mata
keywords: MP2; dispersion; electronic correlation; molecular clusters; molecular interactions