Abstract
A detailed study of the intrinsic consistency of the semiempirical method of P. Claverie namely, the effects of the basis set and intramolecular correlation on the multipole distributions of molecular subunits and the influence of the electronic population of each atom in the molecular subunit on its van der Waals radius, is performed on some van der Waals dimers. The validity, limits of this model and the appropriate way to use it is established. In particular, the dependence of the geometry and the interaction energy on the basis set chosen and the intramolecular correlation shows that the multipole distribution involved in the calculation of the electrostatic and polarization terms must be derived from a correlated wave function within an extended basis set. Associated to non local methods for finding stationary points, the method of P. Claverie reproduce reliably the intermolecular geometrical parameters observed for the equilibrium structures and the transition states of the dimer and trimer of acetylene. In addition, a study of the equilibrium structures of the ethylene dimer is presented, the aim of being to clarify the considerable uncertainty in their number and their geometry.
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Brenner, V., Millie, P. Intermolecular interactions: basis set and intramolecular correlation effects on semiempirical methods. Application to (C2H2)2, (C2H2)3 and (C2H4)2 . Z Phys D - Atoms, Molecules and Clusters 30, 327–340 (1994). https://doi.org/10.1007/BF01426398
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DOI: https://doi.org/10.1007/BF01426398