| 18651623 |
Rubes M, Bludsky O, Nachtigall P: Investigation of the benzene-naphthalene and naphthalene-naphthalene potential energy surfaces: DFT/CCSD (T) correction scheme. Chemphyschem. 2008 Aug 25;9(12):1702-8.
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. |
31(0,1,1,1) |