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.
Cite
@article{arxiv.1601.01150,
title = {Strong Orbital Interaction in pi-pi Stacking System},
author = {Xiao-Xiao Fu and Jian-Fu Li and Rui-Qin Zhang},
journal= {arXiv preprint arXiv:1601.01150},
year = {2016}
}
Comments
16 pages, 8 figures and 2 tables.(manuscript and supplementary information)