期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 38, 期 1, 页码 15-23出版社
WILEY
DOI: 10.1002/jcc.24508
关键词
dispersion; MP2; electronic correlation; molecular interactions; molecular clusters
资金
- Deutsche Forschungsgemeinschaft [SPP 1807, MA 5063/3-1]
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. (C) 2016 Wiley Periodicals, Inc.
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