Affiliation:
1. Institut für Physikalische und Theoretische Chemie Auf der Morgenstelle 18 Universität Tübingen D-72076 Tübingen Germany
2. Departement de Chimie Faculté des Sciences Exactes Université Djillali Liabes de Sidi Bel Abbes DZ-22000 Sidi Bel Abbes Algeria
Abstract
AbstractIt is shown that repulsive interactions have a crucial influence on the structure of prototypical non‐covalently bonded systems. To explain this, we propose a molecular orbital‐based model for the exchange‐repulsion contribution to the total interaction energy. As a central result, our model shows that energetically preferred aggregate structures frequently exhibit reduced exchange repulsion, which can be deduced from the nodal structure of certain occupied orbitals. This is used to explain key features of the intermolecular potentials of the Cl2‐He, benzene‐benzene, and benzene‐hexafluorobenzene aggregates, which are not correctly reproduced by commonly applied electrostatic models.
Subject
Physical and Theoretical Chemistry,Atomic and Molecular Physics, and Optics
Cited by
3 articles.
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