Investigation of the benzene-naphthalene and naphthalene-naphthalene potential energy surfaces: DFT/CCSD(T) correction scheme

Abstract

The potential energy surfaces of the naphthalene dimer and benzene-naphthalene complexes are investigated using the recently developed DFT/CCSD(T) correction scheme [J. Chem.

Phys. 2008, 128, 114 102]. One and three minima are located on the PES of the benzene-naphthalene and the naphthalene dimer complexes, respectively, all of which are of the parallel-displaced type.

The stabilities of benzene-naphthalene and the naphthalene dimer are -4.2 and -6.2 kcal mol(-1), respectively. Unlike the benzene dimer, where the T-shaped complex is the global minimum, the lowest-energy T-shaped structure is about 0.2 and 1.6 kcal mol(-1) above the global minimum on the benzene-naphthalene and the naphthalene dimer potential energy surfaces, respectively.

Keywords

• dispersion energy
• DFT
• aromatic molecules
• density functional calculations
• dispersion interaction
• fused-ring systems
• potential energy surfaces