Strong Orbital Interaction in pi-pi Stacking System
Abstract
A simple prototypical model of aromatic pi-pi stacking system -- benzene sandwich dimer is investigated by ab initio calculations based on second-order Moller-Plesset perturbation theory (MP2) and Minnesota hybrid functional M06-2X.
- Publication:
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arXiv e-prints
- Pub Date:
- January 2016
- DOI:
- 10.48550/arXiv.1601.01150
- arXiv:
- arXiv:1601.01150
- Bibcode:
- 2016arXiv160101150F
- Keywords:
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- Physics - Atomic and Molecular Clusters
- E-Print:
- 16 pages, 8 figures and 2 tables.(manuscript and supplementary information)