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- Title
Quantum Analysis of Dispersion and Induction Energies in Organic van der Waals Nanoclusters.
- Authors
Popova, Anna M.; Komarov, Viacheslav V.; Schmidt, Lothar; Jungclas, Hartmut
- Abstract
A new analytical method is presented, which describes the interactions of three neutral organic molecules forming an isolated nanocluster. We assume that one of the three molecules has a permanent dipole moment. The induction processes and Coulomb interactions inside the nanocluster are considered taking into account molecular charges and structure properties. The functions of the dispersion and induction energies are obtained in analytical form without any phenomenological representations. The method was applied to a specific cluster consisting of two pyrene molecules and one pentene molecule with a dipole moment equal to 0.6 D. The values of the intermolecular interaction energies for these molecules are calculated and presented versus intermolecular distances.
- Subjects
VAN der Waals forces; DISPERSION (Chemistry); DIPOLE moments; PYRENE; MOLECULAR interactions
- Publication
Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences, 2017, Vol 72, Issue 12, p1127
- ISSN
0932-0784
- Publication type
Article
- DOI
10.1515/zna-2017-0223