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BSSE-free Description of the Formamide Dimers

Domenii publicaţii > Fizica + Tipuri publicaţii > Articol în revistã ştiinţificã

Autori: A. Bende, Á. Vibók, G. J. Halász, S. Suhai

Editorial: International Journal of Quantum Chemistry, 84, p.617 - 622, 2001.

Rezumat:

The different configurations (linear, zig-zag, and cyclic) of formamide dimers have been studied at the level of both Hartree-Fock (HF) and second order Moller-Plesset perturbation theory (MP2). The widely used a posteriori Boys-Bernardi „counterpoise” (CP) correction scheme has been compared with our a priori methods utilizing the „chemical Hamiltonian approach” (CHA). The appropriate interaction energies have been calculated in six different basis sets (6-31G, 6-31G**, DZV, DZP, TZV, and cc-pVDZ).

Cuvinte cheie: chemical Hamiltonian approach, formamide dimers