Ab initio quantum chemical methods for investigations of fullerene C-60, CS2 and tetrathiafulvalene molecules and their complexes

摘要

Geometry and energy of formation of single molecules: fullerene C-60, CS2 and tetrathiofulvalene (TTF) and their complexes: C-60+CS2 and C-60+TTF were obtained using Hartree-Fock (HF) and Density Functional Theory methods in various basis sets. Weak chemical interactions were estimated enough well using HF6-31G for a comparison of various geometrical conformations of these complexes. Energy of formation evaluation in charge-transfer complex C-60+TTF is performing additionally calculating complex with far-separated molecules. [References: 18]