Ab Initio Quantum Chemical Methods for Investigations of Fullerene C₆₀, CS₂ and Tetrathiafulvalene Molecules and Their Complexes

Abstract

Geometry and energy of formation of single molecules: fullerene C₆₀, CS₂ and tetrathiofulvalene (TTF) and their complexes: C₆₀ +CS₂ and C₆₀ +TTF were obtained using Hartree-Fock (HF) and Density Functional Theory methods in various basis sets. Weak chemical interactions were estimated enough well using HF/6-31G for a comparison of various geometrical conformations of these complexes. Energy of formation evaluation in charge-transfer complex C₆₀ +TTF is performing additionally calculating complex with far-separated molecules.