Collect. Czech. Chem. Commun. 1988, 53, 2495-2502

A theoretical study on acetylene dimer, acetylene-s-tetrazine and acetylene-benzene associates

Helena Petrusováa, Zdeněk Havlasb, Pavel Hobzab and Rudolf Zahradníka

a The J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 182 23 Prague 8
b Institute of Organic Chemistry and Biochemistry, Czechoslovak Academy of Sciences, 166 10 Prague 6


Stabilization energies for the title van der Waals molecules were calculated for various mutual orientations of the subsystems. The interaction energy was expressed as a sum of three contributions: the Hartree-Fock interaction energy, the basis set superposition error and the dispersion energy. The potential energy minima represent reasonably good estimates of the structures of the van der Waals molecules.