Phys Chem Chem Phys 2016 Aug;18(32):22300-10
Department of Chemistry and Biochemistry, Texas Tech University, Lubbock Texas 79409, USA. and School of Pharmaceutical Sciences and Technology, Tianjin University, Tianjin, 300072 P. R. China and Institute for Soil Research, University of Natural Resources and Life Sciences Vienna, A-1190 Vienna, Austria.
High level ab initio calculations ranging from coupled cluster methods including explicitly correlated approaches to standard second order Møller-Plesset theory using spin scaling (SOS-MP2) have been performed on sandwich and slipped parallel dimer structures of a series of quasi one-dimensional acenes and on two-dimensional sheets containing the pyrene to coronene series encircled with two layers of benzene rings. Sandwich (graphitic AA type) and slipped parallel (AB type) structures were considered and, within the given symmetry restrictions, full geometry optimizations were performed. Basis set superposition effects have been considered. Read More