Ab initio calculations on the molecular structure of fluorocyanopolyynes
Authors:
Gianfranco La Manna
Affiliation:
a Dipartimento di Chimica Fisica, Gruppo Chimica Teorica, Universita di Palermo, Via Archirafi 20-90123 Palermo Italy
Abstract:
The molecular structure of the first three members of the fluorocyanopolyynes was studied by ab initio Hartree-Fock calculations with a polarized double zeta basis set and at MP2 level with the same basis set. Alternating triple and single bonds were found; a theoretical estimate of rotational constants and dipole moments was performed and a comparison with the available experimental data was made. An analysis of the theoretical vibrational frequencies of the title compounds was carried out.