Investigation of the Benzene–Naphthalene and Naphthalene–Naphthalene Potential Energy Surfaces: DFT/CCSD(T) Correction Scheme

ChemPhysChem - Tập 9 Số 12 - Trang 1702-1708 - 2008
Miroslav Rubeš1, Ota Bludský1, Petr Nachtigall1,2
1Center for Biomolecules and Complex Molecular Systems, Institute of Organic Chemistry and Biochemistry, AS CR, Flemingovo nám. 2, CZ-16610, Prague (Czech Republic),
2Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Hlavova 2030, CZ-128 40 Prague 2, Czech Republic

Tóm tắt

AbstractThe 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.

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ChemPhysChem

Tập 9 Số 12

1702-1708

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