Ground state benzene–argon intermolecular potential energy surface

A highly accurate ab initio intermolecular potential energy surface for the benzene–argon van der Waals complex is evaluated using the coupled cluster singles and doubles model including connected triple excitations [CCSD(T)] model with an augmented correlation consistent polarized valence double zeta basis set extended with midbond functions. The vibrational energy levels obtained by full three-dimensional dynamical calculations are in excellent agreement with the available experimental data.

[1]  P. Felker,et al.  Ground-state intermolecular spectroscopy and pendular states in benzene–argon , 1997 .

[2]  Trygve Helgaker,et al.  The molecular structure of ferrocene , 1996 .

[3]  Henrik Koch,et al.  Coupled cluster response functions , 1990 .

[4]  J. Makarewicz,et al.  Rovibrational Hamiltonian for molecular complexes , 1995 .

[5]  H. Koch,et al.  THE BENZENE-ARGON COMPLEX : A GROUND AND EXCITED STATE AB INITIO STUDY , 1998 .

[6]  A. Avoird,et al.  Vibrational overtones in the electronic ground state of the benzene-Ar complex: A combined experimental and theoretical analysis , 1998 .

[7]  A. Bauder,et al.  Rotational spectrum and dipole moment of the benzene—argon van der Waals complex , 1990 .

[8]  R. Sussmann,et al.  Coherent ion dip spectroscopy of the ground state benzene–Ar complex: Vibration–rotation levels up to 130 cm−1 intermolecular energy , 1995 .

[9]  Trygve Helgaker,et al.  The integral‐direct coupled cluster singles and doubles model , 1996 .

[10]  F. Tao,et al.  Ab initio potential energy curves and binding energies of Ar2 and Mg2 , 1994 .

[11]  E. Riedle,et al.  Rotationally resolved ultraviolet spectrum of the benzene–Ar complex by mass‐selected resonance‐enhanced two‐photon ionization , 1990 .

[12]  Alfred Bauder,et al.  Intermolecular dynamics of benzene–rare gas complexes as derived from microwave spectra , 1994 .

[13]  Thomas Bondo Pedersen,et al.  Coupled cluster response functions revisited , 1997 .