Investigation of the benzene-naphthalene and naphthalene-naphthalene potential energy surfaces: DFT/CCSD(T) correction scheme.
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.
Rubes
Miroslav
M
Center for Biomolecules and Complex Molecular Systems, Institute of Organic Chemistry and Biochemistry, AS CR, Flemingovo nám. 2, CZ-16610, Prague, Czech Republic.
Bludský
Ota
O
Nachtigall
Petr
P
D001554:Benzene / Q000737:chemistry*; D003198:Computer Simulation; D008958:Models, Molecular; D008968:Molecular Conformation; D009281:Naphthalenes / Q000737:chemistry*
D009281:Naphthalenes; C031721:naphthalene; D001554:Benzene