Effects of the higher electron correlation correction on the calculated intermolecular interaction energies of benzene and naphthalene dimers: comparison between MP2 and CCSD(T) calculations

Abstract Intermolecular interaction energies of parallel and T-shape benzene dimers and parallel naphthalene dimer were calculated with MP2, MP3, MP4(SDQ), MP4(SDTQ), CCSD and CCSD(T) electron correlation corrections using several basis sets. The MP2 calculations considerably overestimated the attraction compared to the CCSD(T) ones. The MP2 correlation interaction energies, the differences between the HF and MP2 interaction energies, were 21–38% larger than the corresponding CCSD(T) ones. The MP4(SDQ) and CCSD calculations substantially underestimated the attraction compared to MP4(SDTQ) and CCSD(T), which indicated the importance of triple excitation. The estimated CCSD(T) interaction energies of the three dimers with reasonably large basis sets were −1.74, −2.50 and −5.69 kcal/mol, respectively.

[1]  Masuhiro Mikami,et al.  Basis set effects on the calculated bonding energies of neutral benzene dimers: importance of diffuse polarization functions , 1996 .

[2]  Jenn-Huei Lii,et al.  Benzene, aromatic rings, van der Waals molecules, and crystals of aromatic molecules in molecular mechanics (MM3) , 1987 .

[3]  H. Krause,et al.  Binding energies of small benzene clusters , 1991 .

[4]  Christopher A. Hunter,et al.  The nature of .pi.-.pi. interactions , 1990 .

[5]  David Feller,et al.  Application of systematic sequences of wave functions to the water dimer , 1992 .

[6]  Anders Wallqvist,et al.  Intermolecular potentials for the water-benzene and the benzene-benzene systems calculated in an ab initio SCFCI approximation , 1983 .

[7]  William L. Jorgensen,et al.  Aromatic-aromatic interactions: free energy profiles for the benzene dimer in water, chloroform, and liquid benzene , 1990 .

[8]  L. Adamowicz,et al.  H-Bonded and Stacked Dimers of Pyrimidine and p-Benzoquinone. A Combined Matrix Isolation Infrared and Theoretical ab Initio Study , 1997 .

[9]  Kazutoshi Tanabe,et al.  Basis set effects on the intermolecular interaction of hydrocarbon molecules obtained by an ab initio molecular orbital method : evaluation of dispersion energy , 1994 .

[10]  S. Tsuzuki,et al.  Intermolecular interaction potentials of methane and ethylene dimers calculated with the Møller–Plesset, coupled cluster and density functional methods , 1998 .

[11]  Donald E. Williams.  Nonbonded Potential Parameters Derived from Crystalline Aromatic Hydrocarbons , 1966 .

[12]  Pavel Hobza,et al.  Potential Energy Surface for the Benzene Dimer. Results of ab Initio CCSD(T) Calculations Show Two Nearly Isoenergetic Structures: T-Shaped and Parallel-Displaced , 1996 .

[13]  R. Bartlett,et al.  A coupled‐cluster based effective Hamiltonian method for dynamic electric polarizabilities , 1993 .

[14]  Bernard J. Ransil,et al.  Studies in Molecular Structure. IV. Potential Curve for the Interaction of Two Helium Atoms in Single‐Configuration LCAO MO SCF Approximation , 1961 .

[15]  R. O. Watts,et al.  Interactions between benzene molecules: I. Second virial coefficient , 1975 .

[16]  Martin Head-Gordon,et al.  Quadratic configuration interaction. A general technique for determining electron correlation energies , 1987 .

[17]  John A. Pople,et al.  Approximate fourth-order perturbation theory of the electron correlation energy , 1978 .

[18]  J. Šponer,et al.  MP2 and CCSD(T) study on hydrogen bonding, aromatic stacking and nonaromatic stacking , 1997 .

[19]  Pavel Hobza,et al.  Potential Energy Surface of the Benzene Dimer: Ab Initio Theoretical Study , 1994 .

[20]  William A. Goddard,et al.  Distance Dependent Hydrogen Bond Potentials for Nucleic Acid Base Pairs from ab Initio Quantum Mechanical Calculations (LMP2/cc-pVTZ) , 1997 .

[21]  Richard L. Jaffe,et al.  A quantum chemistry study of benzene dimer , 1996 .

[22]  S. F. Boys,et al.  The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors , 1970 .