Strong Orbital Interaction in pi-pi Stacking System

2016/01/06 by Xiao-Xiao Fu, Fu, Xiao-Xiao, Jian-Fu Li +3
Physics and Astronomy · #Atomic and Molecular Clusters (physics.atm-clus) #FOS: Physical sciences #physics.atm-clus

paper · pdf · doi:10.48550/arxiv.1601.01150

16 pages, 8 figures and 2 tables.(manuscript and supplementary information)

arxiv created 2016/01/06 · arxiv updated 2016/01/07

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.

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