Abinitio second‐ and fourth‐order Mo/ller–Plesset study on structure, stabilization energy, and stretching vibration of benzene⋅⋅⋅X (X=He,Ne,Ar,Kr,Xe) van der Waals molecules
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Pavel Hobza | Ota Bludský | P. Hobza | O. Bludský | E. W. Schlag | Edward W. Schlag | Heinrich L. Selzle | H. Selzle
[1] Timothy Clark,et al. Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F , 1983 .
[2] E. Riedle,et al. Rotationally resolved ultraviolet spectrum of the benzene–Ar complex by mass‐selected resonance‐enhanced two‐photon ionization , 1990 .
[3] Floppy structure of the benzene dimer: Ab initio calculation on the structure and dipole moment , 1990 .
[4] H. Krause,et al. Metastable decay and binding energies of van der Waals cluster ions , 1991 .
[5] J. Menapace,et al. Calculation of the Vibronic Structure of Solute/Solvent van der Waals Clusters. , 1987 .
[6] S. F. Boys,et al. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors , 1970 .
[7] E. Riedle,et al. Van der Waals bond lengths and electronic spectral shifts of the benzene---Kr and benzene---Xe complexes , 1991 .
[8] Pavel Hobza,et al. Intermolecular interactions between medium-sized systems. Nonempirical and empirical calculations of interaction energies. Successes and failures , 1988 .
[9] P. Hobza,et al. Ab initio Calculations on the Structure, Stabilization, and Dipole-Moment of Benzene ... Ar Complex , 1991 .
[10] L. Kroon-Batenburg,et al. The use of a moment-optimized DZP basis set for describing the interaction in the water dimer , 1985 .
[11] J. Simons,et al. Mo/ller–Plesset perturbation theory for van der Waals complexes bound by electron correlation effects: Ground states of the Ar and Mg dimers , 1987 .
[12] S. Leutwyler,et al. The adsorption of rare-gas atoms on microsurfaces of large aromatic molecules , 1987 .
[13] J. Pople,et al. Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules , 1972 .
[14] J. Simons,et al. Van der Waals minima in excited states by Møller-Plesset perturbation theory: The a 3Σu+ State of He2 And the 3π state of MgHe , 1988 .
[15] K. Jordan,et al. Theoretical investigation of the a 3Σ+u, A 1Σ+u, c 3Σ+g, and C 1Σ+g potential energy curves of He2 and of He*(2 1S, 2 3S)+He scattering , 1983 .
[16] W. R. Wadt,et al. Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi , 1985 .
[17] Joshua Jortner,et al. Large van der Waals ions , 1983 .
[18] D. L. Monts,et al. Rotational analysis of the 1B2u(ππ) ←1A1g, (610) band of benzene and helium–benzene van der Waals complexes in a supersonic jet , 1979 .
[19] M. Klobukowski,et al. Model potential study of the interactions in Ar2, Kr2 and Xe2 dimers , 1984 .
[20] M. Su,et al. A fluorescence characterization of the p-difluorobenzene-argon van der Waals complex. Energy levels, geometries and dissociation energies , 1991 .
[21] J. Andzelm,et al. Reliable Gaussian basis sets for closed‐shell atoms , 1987 .